(3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol

C12H16ClNOS — CID 140545340

IUPAC(3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](CSc2cccc(Cl)c2)[C@H](O)C1
InChIInChI=1S/C12H16ClNOS/c1-14-6-9(12(15)7-14)8-16-11-4-2-3-10(13)5-11/h2-5,9,12,15H,6-8H2,1H3/t9-,12+/m0/s1
InChIKeyYRVVAXIYQRLCLH-JOYOIKCWSA-N
MW257.79 g/mol
LogP2.35
Rot. Bonds3

About (3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol

(3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol (PubChem CID 140545340) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is (3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol
PubChem CID140545340
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name(3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](CSc2cccc(Cl)c2)[C@H](O)C1
InChIInChI=1S/C12H16ClNOS/c1-14-6-9(12(15)7-14)8-16-11-4-2-3-10(13)5-11/h2-5,9,12,15H,6-8H2,1H3/t9-,12+/m0/s1
InChIKeyYRVVAXIYQRLCLH-JOYOIKCWSA-N
XLogP2.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol (CID 140545340) is (3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol is CN1C[C@@H](CSc2cccc(Cl)c2)[C@H](O)C1.
What is the InChIKey of (3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol?
The InChIKey is YRVVAXIYQRLCLH-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-14-6-9(12(15)7-14)8-16-11-4-2-3-10(13)5-11/h2-5,9,12,15H,6-8H2,1H3/t9-,12+/m0/s1.
What are the key properties of (3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol?
(3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol has a molecular weight of 257.79 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(3-chlorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 140545340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).