1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one

C14H15ClN2OS — CID 114529555

IUPAC1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one
SMILESCn1ccnc1CCC(=O)CSc1ccccc1Cl
InChIInChI=1S/C14H15ClN2OS/c1-17-9-8-16-14(17)7-6-11(18)10-19-13-5-3-2-4-12(13)15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyPJEQBOWIIJIUBG-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.37
Rot. Bonds6

About 1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one

1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one (PubChem CID 114529555) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one
PubChem CID114529555
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one
SMILESCn1ccnc1CCC(=O)CSc1ccccc1Cl
InChIInChI=1S/C14H15ClN2OS/c1-17-9-8-16-14(17)7-6-11(18)10-19-13-5-3-2-4-12(13)15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyPJEQBOWIIJIUBG-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529460
1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
CID 105133851
1-(2-chlorophenyl)sulfanyl-N-methyl-3-(1-methylimidazol-2-yl)propan-2-amine
CID 79761997
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one
CID 66140142
1-(2-chlorophenyl)sulfanylheptan-2-one
CID 66139360
1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529485
6-hydroxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 106677652
5-methyl-1-(1-methylimidazol-2-yl)-4-phenylheptan-3-one
CID 115811755
1-(2-chlorophenyl)sulfanyl-3-methoxypropan-2-one
CID 79566355
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
1-(2-chlorophenyl)sulfanyl-3-pyridin-4-ylpropan-2-one
CID 66141536
1-(2-chlorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one
CID 103035352

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one?
The IUPAC name of 1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one (CID 114529555) is 1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one?
The canonical SMILES for 1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one is Cn1ccnc1CCC(=O)CSc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one?
The InChIKey is PJEQBOWIIJIUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-17-9-8-16-14(17)7-6-11(18)10-19-13-5-3-2-4-12(13)15/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one?
1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one has a molecular weight of 294.81 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one is sourced from PubChem (CID 114529555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).