cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

C18H24O3S2 — CID 2820170

IUPACcyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCSc1sc(C(=O)OC2CCCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H24O3S2/c1-18(2)9-12-14(13(19)10-18)17(22-3)23-15(12)16(20)21-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3
InChIKeyZYPKIVVNFSUTMP-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.11
Rot. Bonds3

About cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 2820170) has the molecular formula C18H24O3S2 and a molecular weight of 352.52 g/mol. Its IUPAC name is cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID2820170
Molecular FormulaC18H24O3S2
Molecular Weight352.52 g/mol
Exact Mass352.12
IUPAC Namecyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCSc1sc(C(=O)OC2CCCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H24O3S2/c1-18(2)9-12-14(13(19)10-18)17(22-3)23-15(12)16(20)21-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3
InChIKeyZYPKIVVNFSUTMP-UHFFFAOYSA-N
XLogP5.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 2778752
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 7203133
1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 22120941
1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 23551631
3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
CID 22265997
ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate
CID 70033765
methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 2820148
dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate
CID 70371610
cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2869835
ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate
CID 126604691
(4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 59841024
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1354002

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 2820170) is cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is CSc1sc(C(=O)OC2CCCCC2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is ZYPKIVVNFSUTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S2/c1-18(2)9-12-14(13(19)10-18)17(22-3)23-15(12)16(20)21-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3.
What are the key properties of cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 352.52 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2820170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).