2,2,5,5-TETRAMETHYL-3-(SULFANYLMETHYL)-2,5-DIHYDRO-1H-PYRROL-1-OL

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyrrolines. These are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.

Pyrrolines

Organic compounds

Organoheterocyclic compounds

Pyrrolines

Calculated Property

kind Value Source
logP 2.64 ALOGPS
logS -2.1 ALOGPS
Water Solubility 1.49e+00 g/l ALOGPS
logP 1.39 ChemAxon
IUPAC Name 2,2,5,5-tetramethyl-3-(sulfanylmethyl)-2,5-dihydro-1H-pyrrol-1-ol ChemAxon
Traditional IUPAC Name 2,2,5,5-tetramethyl-3-(sulfanylmethyl)pyrrol-1-ol ChemAxon
Molecular Weight 187.302 ChemAxon
Monoisotopic Weight 187.103084861 ChemAxon
SMILES CC1(C)C=C(CS)C(C)(C)N1O ChemAxon
Molecular Formula C9H17NOS ChemAxon
InChI InChI=1S/C9H17NOS/c1-8(2)5-7(6-12)9(3,4)10(8)11/h5,11-12H,6H2,1-4H3 ChemAxon
InChIKey InChIKey=ZRRNXPDUICGIEB-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 23.47 ChemAxon
Refractivity 55.01 ChemAxon
Polarizability 21.13 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 9.95 ChemAxon
pKa (strongest basic) 1.88 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Eukaryotic translation initiation factor 4E : in Human
  • Uncharacterized protein : in Mycobacterium tuberculosis H37Rv
  • Carcinoembryonic antigen-related cell adhesion molecule 5 : in Human
  • Afimbrial adhesin AFA-III : in Escherichia coli