(4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone

C12H14ClNOS — CID 99882867

IUPAC(4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone
SMILESCS[C@H]1CCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNOS/c1-16-11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyXQJWDHPZPCJWOD-NSHDSACASA-N
MW255.77 g/mol
LogP2.92
Rot. Bonds2

About (4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone

(4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone (PubChem CID 99882867) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone
PubChem CID99882867
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name(4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone
SMILESCS[C@H]1CCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNOS/c1-16-11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyXQJWDHPZPCJWOD-NSHDSACASA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone
CID 72717817
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892
(4-methylsulfanylpiperidin-1-yl)-phenylmethanone
CID 58285191
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
(4-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728657
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-chlorophenyl)phenyl]methanone
CID 175436371
(4-fluoro-3-methylphenyl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114236873
[1-(4-chlorobenzoyl)piperidin-4-yl]azanium
CID 7183143
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone
CID 97367272
(5-bromofuran-2-yl)-(3-methylsulfanylpyrrolidin-1-yl)methanone
CID 86264212

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone (CID 99882867) is (4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone is CS[C@H]1CCN(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone?
The InChIKey is XQJWDHPZPCJWOD-NSHDSACASA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-16-11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone?
(4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone has a molecular weight of 255.77 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 99882867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).