2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid

C18H24O2S — CID 81013247

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(CC2Cc3ccccc3S2)C1
InChIInChI=1S/C18H24O2S/c1-2-12-7-8-16(18(19)20)14(9-12)11-15-10-13-5-3-4-6-17(13)21-15/h3-6,12,14-16H,2,7-11H2,1H3,(H,19,20)
InChIKeyZWTMTHRFTYRRMO-UHFFFAOYSA-N
MW304.45 g/mol
LogP4.62
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid

2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 81013247) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID81013247
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(CC2Cc3ccccc3S2)C1
InChIInChI=1S/C18H24O2S/c1-2-12-7-8-16(18(19)20)14(9-12)11-15-10-13-5-3-4-6-17(13)21-15/h3-6,12,14-16H,2,7-11H2,1H3,(H,19,20)
InChIKeyZWTMTHRFTYRRMO-UHFFFAOYSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylcyclopentan-1-ol
CID 79224580
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylcyclohexan-1-amine
CID 79227445
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-ethyl-2-methylcyclopentan-1-amine
CID 79223818
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 79227605
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cycloheptan-1-ol
CID 79227348
2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 114935138
2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 81021047
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(3-methylcyclopentyl)methanamine
CID 107412803
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethylcyclohexan-1-amine
CID 79223018
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid
CID 105354377
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-ethylcycloheptan-1-amine
CID 79229011

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid (CID 81013247) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(CC2Cc3ccccc3S2)C1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is ZWTMTHRFTYRRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S/c1-2-12-7-8-16(18(19)20)14(9-12)11-15-10-13-5-3-4-6-17(13)21-15/h3-6,12,14-16H,2,7-11H2,1H3,(H,19,20).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid?
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 304.45 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81013247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).