(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone

C12H14ClNO2S — CID 62916589

IUPAC(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(O)C2)c1
InChIInChI=1S/C12H14ClNO2S/c1-17-9-2-3-11(13)10(6-9)12(16)14-5-4-8(15)7-14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyLZANROYOXRWIOS-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.27
Rot. Bonds2

About (2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone

(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 62916589) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID62916589
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(O)C2)c1
InChIInChI=1S/C12H14ClNO2S/c1-17-9-2-3-11(13)10(6-9)12(16)14-5-4-8(15)7-14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyLZANROYOXRWIOS-UHFFFAOYSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 62069294
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119485849
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
(2-chloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562535
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819
(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116
(2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51922925
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
(2-chloro-5-methylsulfanylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 47004692
(3-amino-5-methylpiperidin-1-yl)-(2-chloro-5-methylsulfanylphenyl)methanone
CID 79994151

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone (CID 62916589) is (2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone is CSc1ccc(Cl)c(C(=O)N2CCC(O)C2)c1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is LZANROYOXRWIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-17-9-2-3-11(13)10(6-9)12(16)14-5-4-8(15)7-14/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 271.77 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 62916589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).