2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone

C15H20ClNO2S — CID 102785794

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(C(=O)CSCc2cccc(Cl)c2)C1CO
InChIInChI=1S/C15H20ClNO2S/c1-11-5-6-17(14(11)8-18)15(19)10-20-9-12-3-2-4-13(16)7-12/h2-4,7,11,14,18H,5-6,8-10H2,1H3
InChIKeyHKBMPFLGGRNOPG-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.80
Rot. Bonds5

About 2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone

2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 102785794) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
PubChem CID102785794
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(C(=O)CSCc2cccc(Cl)c2)C1CO
InChIInChI=1S/C15H20ClNO2S/c1-11-5-6-17(14(11)8-18)15(19)10-20-9-12-3-2-4-13(16)7-12/h2-4,7,11,14,18H,5-6,8-10H2,1H3
InChIKeyHKBMPFLGGRNOPG-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102738454
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102785345
2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride
CID 120570751
[1-[(3-chlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788253
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775312
N-[2-(3-chlorophenyl)ethyl]-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102787766
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488406
[1-(3-chlorophenyl)cyclobutyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102785318

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (CID 102785794) is 2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is CC1CCN(C(=O)CSCc2cccc(Cl)c2)C1CO.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is HKBMPFLGGRNOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c1-11-5-6-17(14(11)8-18)15(19)10-20-9-12-3-2-4-13(16)7-12/h2-4,7,11,14,18H,5-6,8-10H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 313.85 g/mol, XLogP of 2.80, 5 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-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 102785794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).