2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone

C14H18ClNO2S — CID 115775210

IUPAC2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCC(CCO)C1
InChIInChI=1S/C14H18ClNO2S/c15-12-1-3-13(4-2-12)19-10-14(18)16-7-5-11(9-16)6-8-17/h1-4,11,17H,5-10H2
InChIKeyRRGYUOWOLHKOAG-UHFFFAOYSA-N
MW299.82 g/mol
LogP2.66
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone (PubChem CID 115775210) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
PubChem CID115775210
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCC(CCO)C1
InChIInChI=1S/C14H18ClNO2S/c15-12-1-3-13(4-2-12)19-10-14(18)16-7-5-11(9-16)6-8-17/h1-4,11,17H,5-10H2
InChIKeyRRGYUOWOLHKOAG-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 119379820
3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115775027
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775312
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129367706
2-(2-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746322
2-(2,6-dichlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746374
2-(3-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746581
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119486056
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119486055
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 62357288
1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 2740764
4-(4-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119538900

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone (CID 115775210) is 2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone is O=C(CSc1ccc(Cl)cc1)N1CCC(CCO)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is RRGYUOWOLHKOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c15-12-1-3-13(4-2-12)19-10-14(18)16-7-5-11(9-16)6-8-17/h1-4,11,17H,5-10H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 299.82 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 115775210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).