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

C18H24O2S — CID 79218173

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(CC2CSc3ccccc32)(C(=O)O)CC1
InChIInChI=1S/C18H24O2S/c1-17(2)7-9-18(10-8-17,16(19)20)11-13-12-21-15-6-4-3-5-14(13)15/h3-6,13H,7-12H2,1-2H3,(H,19,20)
InChIKeyIPMWCOVZPMJPGU-UHFFFAOYSA-N
MW304.45 g/mol
LogP4.94
Rot. Bonds3

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

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 79218173) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID79218173
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(CC2CSc3ccccc32)(C(=O)O)CC1
InChIInChI=1S/C18H24O2S/c1-17(2)7-9-18(10-8-17,16(19)20)11-13-12-21-15-6-4-3-5-14(13)15/h3-6,13H,7-12H2,1-2H3,(H,19,20)
InChIKeyIPMWCOVZPMJPGU-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid
CID 79226557
3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene
CID 116540293
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid
CID 79429413
[3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methyloxolan-3-yl]methanol
CID 114535590
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylcyclopentan-1-amine
CID 79226082
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methylcyclopentan-1-amine
CID 79220613
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 79429686
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethylcyclopentan-1-amine
CID 79226398
[3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxan-3-yl]methanol
CID 103718589
4-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 79423048
[1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol
CID 79220776

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid (CID 79218173) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid is CC1(C)CCC(CC2CSc3ccccc32)(C(=O)O)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is IPMWCOVZPMJPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S/c1-17(2)7-9-18(10-8-17,16(19)20)11-13-12-21-15-6-4-3-5-14(13)15/h3-6,13H,7-12H2,1-2H3,(H,19,20).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 304.45 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79218173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).