2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

C12H13Cl2NO2S — CID 79029410

IUPAC2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(CSc1cc(Cl)ccc1Cl)N1CC[C@H](O)C1
InChIInChI=1S/C12H13Cl2NO2S/c13-8-1-2-10(14)11(5-8)18-7-12(17)15-4-3-9(16)6-15/h1-2,5,9,16H,3-4,6-7H2/t9-/m0/s1
InChIKeyLDDVHIHAGCVQMD-VIFPVBQESA-N
MW306.21 g/mol
LogP2.68
Rot. Bonds3

About 2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 79029410) has the molecular formula C12H13Cl2NO2S and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID79029410
Molecular FormulaC12H13Cl2NO2S
Molecular Weight306.21 g/mol
Exact Mass305.00
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(CSc1cc(Cl)ccc1Cl)N1CC[C@H](O)C1
InChIInChI=1S/C12H13Cl2NO2S/c13-8-1-2-10(14)11(5-8)18-7-12(17)15-4-3-9(16)6-15/h1-2,5,9,16H,3-4,6-7H2/t9-/m0/s1
InChIKeyLDDVHIHAGCVQMD-VIFPVBQESA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone
CID 119378981
methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
CID 112733616
1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride
CID 119378980
1-[2-(2,5-dichlorophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784829
2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561971
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791443
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102785345
2-(2,5-dichlorophenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3497749
2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029886
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2117372

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (CID 79029410) is 2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is O=C(CSc1cc(Cl)ccc1Cl)N1CC[C@H](O)C1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is LDDVHIHAGCVQMD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13Cl2NO2S/c13-8-1-2-10(14)11(5-8)18-7-12(17)15-4-3-9(16)6-15/h1-2,5,9,16H,3-4,6-7H2/t9-/m0/s1.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 306.21 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 79029410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).