(2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C13H16ClNO2S — CID 103727239

IUPAC(2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(C)(O)C2)c1
InChIInChI=1S/C13H16ClNO2S/c1-13(17)5-6-15(8-13)12(16)10-7-9(18-2)3-4-11(10)14/h3-4,7,17H,5-6,8H2,1-2H3
InChIKeyBFXFBCDVAADTEJ-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.66
Rot. Bonds2

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

(2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 103727239) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID103727239
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC(C)(O)C2)c1
InChIInChI=1S/C13H16ClNO2S/c1-13(17)5-6-15(8-13)12(16)10-7-9(18-2)3-4-11(10)14/h3-4,7,17H,5-6,8H2,1-2H3
InChIKeyBFXFBCDVAADTEJ-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone 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

(2,5-dichlorophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113344075
(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113343512
(5-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096342
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone
CID 107406546
4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione
CID 66083196
(4-fluoro-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103820490
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916589
(2-chloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562535
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355036
(4-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103354971
(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 103727239) is (2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is CSc1ccc(Cl)c(C(=O)N2CCC(C)(O)C2)c1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is BFXFBCDVAADTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-13(17)5-6-15(8-13)12(16)10-7-9(18-2)3-4-11(10)14/h3-4,7,17H,5-6,8H2,1-2H3.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 285.80 g/mol, XLogP of 2.66, 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-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103727239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).