1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one

C15H17ClOS — CID 114190125

IUPAC1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one
SMILESCC(C)(C)C#CCC(=O)CSc1ccccc1Cl
InChIInChI=1S/C15H17ClOS/c1-15(2,3)10-6-7-12(17)11-18-14-9-5-4-8-13(14)16/h4-5,8-9H,7,11H2,1-3H3
InChIKeyDKYCSPZJXBBDHD-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.44
Rot. Bonds4

About 1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one

1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one (PubChem CID 114190125) has the molecular formula C15H17ClOS and a molecular weight of 280.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one
PubChem CID114190125
Molecular FormulaC15H17ClOS
Molecular Weight280.82 g/mol
Exact Mass280.07
IUPAC Name1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one
SMILESCC(C)(C)C#CCC(=O)CSc1ccccc1Cl
InChIInChI=1S/C15H17ClOS/c1-15(2,3)10-6-7-12(17)11-18-14-9-5-4-8-13(14)16/h4-5,8-9H,7,11H2,1-3H3
InChIKeyDKYCSPZJXBBDHD-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one
CID 66140142
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)sulfanyl-4-methylpent-4-en-2-one
CID 79177144
1-(2-chlorophenyl)sulfanylheptan-2-one
CID 66139360
1-(4-chlorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 66140332
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-chlorophenyl)sulfanylacetamide;hydrochloride
CID 119607296
N-[3-(aminomethyl)pentan-3-yl]-2-(2-chlorophenyl)sulfanylacetamide;hydrochloride
CID 119570398
2-(2-chlorophenyl)sulfanyl-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 115870141
N-(tert-butylcarbamoyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 5223865
ethyl 5-(2-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323392
1-(2-chlorophenyl)sulfanyl-4-methylpent-3-en-2-one
CID 79190154

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one?
The IUPAC name of 1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one (CID 114190125) is 1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one?
The canonical SMILES for 1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one is CC(C)(C)C#CCC(=O)CSc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one?
The InChIKey is DKYCSPZJXBBDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClOS/c1-15(2,3)10-6-7-12(17)11-18-14-9-5-4-8-13(14)16/h4-5,8-9H,7,11H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one?
1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one has a molecular weight of 280.82 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-one is sourced from PubChem (CID 114190125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).