(3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C16H22O3S2 — CID 115785817

IUPAC(3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)c2cc3c(s2)CCCC3)C1
InChIInChI=1S/C16H22O3S2/c1-21(18,19)13-7-4-6-12(9-13)16(17)15-10-11-5-2-3-8-14(11)20-15/h10,12-13H,2-9H2,1H3
InChIKeySNKXSVBKZXQKCV-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.41
Rot. Bonds3

About (3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

(3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 115785817) has the molecular formula C16H22O3S2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID115785817
Molecular FormulaC16H22O3S2
Molecular Weight326.48 g/mol
Exact Mass326.10
IUPAC Name(3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)c2cc3c(s2)CCCC3)C1
InChIInChI=1S/C16H22O3S2/c1-21(18,19)13-7-4-6-12(9-13)16(17)15-10-11-5-2-3-8-14(11)20-15/h10,12-13H,2-9H2,1H3
InChIKeySNKXSVBKZXQKCV-UHFFFAOYSA-N
XLogP3.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone with MolForge

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Related Compounds

cyclobutyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115811385
cyclohexyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 114962155
1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone
CID 115786097
3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 66031724
[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(3-methylsulfonylcyclohexyl)methyl]hydrazine
CID 105324223
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 120678419
(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone
CID 102923191
(3-methylsulfonylcyclohexyl)-(thiadiazol-4-yl)methanone
CID 105117717
5-oxaspiro[3.5]nonan-8-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115783848
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide
CID 26040079

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 115785817) is (3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CS(=O)(=O)C1CCCC(C(=O)c2cc3c(s2)CCCC3)C1.
What is the InChIKey of (3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is SNKXSVBKZXQKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S2/c1-21(18,19)13-7-4-6-12(9-13)16(17)15-10-11-5-2-3-8-14(11)20-15/h10,12-13H,2-9H2,1H3.
What are the key properties of (3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 326.48 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 115785817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).