1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one

C12H15ClOS — CID 114790785

IUPAC1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
SMILESCCCC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClOS/c1-2-3-12(14)9-15-8-10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyNSLJPWKESIYPJW-UHFFFAOYSA-N
MW242.77 g/mol
LogP3.94
Rot. Bonds6

About 1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one

1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one (PubChem CID 114790785) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
PubChem CID114790785
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
SMILESCCCC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClOS/c1-2-3-12(14)9-15-8-10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyNSLJPWKESIYPJW-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)sulfanylpentan-2-one
CID 62041671
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propylphenyl)ethanone
CID 115569345
1-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylidenephosphiran-1-yl)butan-2-one
CID 143295592
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
CID 61006968
3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide
CID 118680080
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
1-[(4-chlorophenyl)methoxy]pentan-2-one
CID 65126623
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 54901266
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
CID 55027594
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one (CID 114790785) is 1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one is CCCC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one?
The InChIKey is NSLJPWKESIYPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c1-2-3-12(14)9-15-8-10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one?
1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one has a molecular weight of 242.77 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one is sourced from PubChem (CID 114790785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).