(4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol

C11H14ClNO2S — CID 134375036

IUPAC(4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESOCC1(O)CNC[C@@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2S/c12-8-1-3-9(4-2-8)16-10-5-13-6-11(10,15)7-14/h1-4,10,13-15H,5-7H2/t10-,11?/m0/s1
InChIKeySJLSOAROTGYJRV-VUWPPUDQSA-N
MW259.76 g/mol
LogP1.13
Rot. Bonds3

About (4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol

(4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 134375036) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID134375036
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name(4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESOCC1(O)CNC[C@@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2S/c12-8-1-3-9(4-2-8)16-10-5-13-6-11(10,15)7-14/h1-4,10,13-15H,5-7H2/t10-,11?/m0/s1
InChIKeySJLSOAROTGYJRV-VUWPPUDQSA-N
XLogP1.13
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol (CID 134375036) is (4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol is OCC1(O)CNC[C@@H]1Sc1ccc(Cl)cc1.
What is the InChIKey of (4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is SJLSOAROTGYJRV-VUWPPUDQSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c12-8-1-3-9(4-2-8)16-10-5-13-6-11(10,15)7-14/h1-4,10,13-15H,5-7H2/t10-,11?/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol?
(4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 259.76 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)sulfanyl-3-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134375036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).