2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid

C17H22O2S — CID 63531678

IUPAC2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Sc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C17H22O2S/c1-11-5-8-15(17(18)19)16(9-11)20-14-7-6-12-3-2-4-13(12)10-14/h6-7,10-11,15-16H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyRLRSQQHOZQFPER-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.16
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 63531678) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID63531678
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Sc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C17H22O2S/c1-11-5-8-15(17(18)19)16(9-11)20-14-7-6-12-3-2-4-13(12)10-14/h6-7,10-11,15-16H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyRLRSQQHOZQFPER-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexan-1-amine
CID 64648277
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid
CID 80996043
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methylcycloheptan-1-amine
CID 64647886
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-propylcyclopentan-1-amine
CID 64648465
2-(2,3-dihydro-1H-inden-5-yl)-N-(3-methylcyclopentyl)acetamide
CID 114549929
2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033537
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine
CID 64647878
2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 55179561
3-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyrrolidine
CID 62329474
2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid
CID 63918452
2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63529638
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370777

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid (CID 63531678) is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(Sc2ccc3c(c2)CCC3)C1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is RLRSQQHOZQFPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-11-5-8-15(17(18)19)16(9-11)20-14-7-6-12-3-2-4-13(12)10-14/h6-7,10-11,15-16H,2-5,8-9H2,1H3,(H,18,19).
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid?
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 290.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63531678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).