1-(2-chlorophenyl)sulfanylheptan-2-one

C13H17ClOS — CID 66139360

IUPAC1-(2-chlorophenyl)sulfanylheptan-2-one
SMILESCCCCCC(=O)CSc1ccccc1Cl
InChIInChI=1S/C13H17ClOS/c1-2-3-4-7-11(15)10-16-13-9-6-5-8-12(13)14/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyGBEHPRXGYOUFIK-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.58
Rot. Bonds7

About 1-(2-chlorophenyl)sulfanylheptan-2-one

1-(2-chlorophenyl)sulfanylheptan-2-one (PubChem CID 66139360) has the molecular formula C13H17ClOS and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanylheptan-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanylheptan-2-one
PubChem CID66139360
Molecular FormulaC13H17ClOS
Molecular Weight256.80 g/mol
Exact Mass256.07
IUPAC Name1-(2-chlorophenyl)sulfanylheptan-2-one
SMILESCCCCCC(=O)CSc1ccccc1Cl
InChIInChI=1S/C13H17ClOS/c1-2-3-4-7-11(15)10-16-13-9-6-5-8-12(13)14/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyGBEHPRXGYOUFIK-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)sulfanyldecan-2-one
CID 66095469
1-(2-bromophenyl)sulfanylundecan-2-one
CID 66143454
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one
CID 66140142
ethyl 5-(2-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323392
1-(2-chlorophenyl)sulfanyl-4-methylpent-4-en-2-one
CID 79177144
1-phenylsulfanylhexadecan-2-one
CID 67669348
1-(2-chlorophenyl)sulfanyl-3-methoxypropan-2-one
CID 79566355
1-(2-chlorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one
CID 103035352
1-(2-chlorophenyl)decan-2-one
CID 63409482
1-(4-methylphenyl)sulfanyloctan-2-one
CID 66065161
1-(2,6-dichlorophenyl)heptan-2-one
CID 62621571
1-(4-chlorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 66140332

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfanylheptan-2-one?
The IUPAC name of 1-(2-chlorophenyl)sulfanylheptan-2-one (CID 66139360) is 1-(2-chlorophenyl)sulfanylheptan-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanylheptan-2-one?
The canonical SMILES for 1-(2-chlorophenyl)sulfanylheptan-2-one is CCCCCC(=O)CSc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfanylheptan-2-one?
The InChIKey is GBEHPRXGYOUFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOS/c1-2-3-4-7-11(15)10-16-13-9-6-5-8-12(13)14/h5-6,8-9H,2-4,7,10H2,1H3.
What are the key properties of 1-(2-chlorophenyl)sulfanylheptan-2-one?
1-(2-chlorophenyl)sulfanylheptan-2-one has a molecular weight of 256.80 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfanylheptan-2-one is sourced from PubChem (CID 66139360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).