1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone

C16H18O3S2 — CID 115786097

IUPAC1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C16H18O3S2/c1-21(18,19)13-7-4-6-12(9-13)16(17)15-10-11-5-2-3-8-14(11)20-15/h2-3,5,8,10,12-13H,4,6-7,9H2,1H3
InChIKeyBMPHPVWKDNLOKY-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.69
Rot. Bonds3

About 1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone

1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone (PubChem CID 115786097) has the molecular formula C16H18O3S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone
PubChem CID115786097
Molecular FormulaC16H18O3S2
Molecular Weight322.45 g/mol
Exact Mass322.07
IUPAC Name1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C16H18O3S2/c1-21(18,19)13-7-4-6-12(9-13)16(17)15-10-11-5-2-3-8-14(11)20-15/h2-3,5,8,10,12-13H,4,6-7,9H2,1H3
InChIKeyBMPHPVWKDNLOKY-UHFFFAOYSA-N
XLogP3.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115785817
trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine
CID 97224328
1-benzothiophen-2-yl(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783991
(2-fluoro-5-methylphenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 115786050
tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate
CID 66967843
1-benzothiophen-2-yl-(2-phenylcyclopropyl)methanone
CID 115813823
(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone
CID 102923191
(3-methylsulfonylcyclohexyl)-(thiadiazol-4-yl)methanone
CID 105117717
(3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 104799669
N-cyclobutyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 102684944
(3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 107957262
1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788238

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone?
The IUPAC name of 1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone (CID 115786097) is 1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone?
The canonical SMILES for 1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone is CS(=O)(=O)C1CCCC(C(=O)c2cc3ccccc3s2)C1.
What is the InChIKey of 1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone?
The InChIKey is BMPHPVWKDNLOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S2/c1-21(18,19)13-7-4-6-12(9-13)16(17)15-10-11-5-2-3-8-14(11)20-15/h2-3,5,8,10,12-13H,4,6-7,9H2,1H3.
What are the key properties of 1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone?
1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone has a molecular weight of 322.45 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone is sourced from PubChem (CID 115786097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).