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

C15H20ClNO2S — CID 115775312

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1cccc(Cl)c1)N1CCC(CCO)C1
InChIInChI=1S/C15H20ClNO2S/c16-14-3-1-2-13(8-14)10-20-11-15(19)17-6-4-12(9-17)5-7-18/h1-3,8,12,18H,4-7,9-11H2
InChIKeyBHUQKZQKQLXJOZ-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.80
Rot. Bonds6

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

2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone (PubChem CID 115775312) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
PubChem CID115775312
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1cccc(Cl)c1)N1CCC(CCO)C1
InChIInChI=1S/C15H20ClNO2S/c16-14-3-1-2-13(8-14)10-20-11-15(19)17-6-4-12(9-17)5-7-18/h1-3,8,12,18H,4-7,9-11H2
InChIKeyBHUQKZQKQLXJOZ-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746581
2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775253
2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356079
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488406
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947
(3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746304
N-[1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46461940
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119593293
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775210

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone (CID 115775312) is 2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone is O=C(CSCc1cccc(Cl)c1)N1CCC(CCO)C1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is BHUQKZQKQLXJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c16-14-3-1-2-13(8-14)10-20-11-15(19)17-6-4-12(9-17)5-7-18/h1-3,8,12,18H,4-7,9-11H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 313.85 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 115775312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).