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

C17H22O2S — CID 79226557

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CC2CSc3ccccc32)(C(=O)O)CC1
InChIInChI=1S/C17H22O2S/c1-12-6-8-17(9-7-12,16(18)19)10-13-11-20-15-5-3-2-4-14(13)15/h2-5,12-13H,6-11H2,1H3,(H,18,19)
InChIKeyJZGSWDGZZDHWRD-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.55
Rot. Bonds3

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

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 79226557) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID79226557
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CC2CSc3ccccc32)(C(=O)O)CC1
InChIInChI=1S/C17H22O2S/c1-12-6-8-17(9-7-12,16(18)19)10-13-11-20-15-5-3-2-4-14(13)15/h2-5,12-13H,6-11H2,1H3,(H,18,19)
InChIKeyJZGSWDGZZDHWRD-UHFFFAOYSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid (CID 79226557) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CC2CSc3ccccc32)(C(=O)O)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is JZGSWDGZZDHWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-12-6-8-17(9-7-12,16(18)19)10-13-11-20-15-5-3-2-4-14(13)15/h2-5,12-13H,6-11H2,1H3,(H,18,19).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 290.43 g/mol, XLogP of 4.55, 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-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79226557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).