2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone

C14H18ClNO3S — CID 133266693

IUPAC2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCCO[C@@H]1CN(C(=O)CSc2ccc(Cl)cc2)C[C@H]1O
InChIInChI=1S/C14H18ClNO3S/c1-2-19-13-8-16(7-12(13)17)14(18)9-20-11-5-3-10(15)4-6-11/h3-6,12-13,17H,2,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyJCRLWYNOAQKOII-CHWSQXEVSA-N
MW315.82 g/mol
LogP2.04
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 133266693) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID133266693
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCCO[C@@H]1CN(C(=O)CSc2ccc(Cl)cc2)C[C@H]1O
InChIInChI=1S/C14H18ClNO3S/c1-2-19-13-8-16(7-12(13)17)14(18)9-20-11-5-3-10(15)4-6-11/h3-6,12-13,17H,2,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyJCRLWYNOAQKOII-CHWSQXEVSA-N
XLogP2.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone (CID 133266693) is 2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone is CCO[C@@H]1CN(C(=O)CSc2ccc(Cl)cc2)C[C@H]1O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is JCRLWYNOAQKOII-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-2-19-13-8-16(7-12(13)17)14(18)9-20-11-5-3-10(15)4-6-11/h3-6,12-13,17H,2,7-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 315.82 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 133266693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).