2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid

C15H22O2S — CID 81020585

IUPAC2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCc1ccsc1C1CC(C(C)C)CCC1C(=O)O
InChIInChI=1S/C15H22O2S/c1-9(2)11-4-5-12(15(16)17)13(8-11)14-10(3)6-7-18-14/h6-7,9,11-13H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyFQDGIKNTSBRHEA-UHFFFAOYSA-N
MW266.41 g/mol
LogP4.30
Rot. Bonds3

About 2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid

2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 81020585) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID81020585
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCc1ccsc1C1CC(C(C)C)CCC1C(=O)O
InChIInChI=1S/C15H22O2S/c1-9(2)11-4-5-12(15(16)17)13(8-11)14-10(3)6-7-18-14/h6-7,9,11-13H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyFQDGIKNTSBRHEA-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 81020585) is 2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid is Cc1ccsc1C1CC(C(C)C)CCC1C(=O)O.
What is the InChIKey of 2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is FQDGIKNTSBRHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-9(2)11-4-5-12(15(16)17)13(8-11)14-10(3)6-7-18-14/h6-7,9,11-13H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 266.41 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).