2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid

C12H22O2S — CID 105353106

IUPAC2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid
SMILESCCC(SC1CC(C)CC(C)C1)C(=O)O
InChIInChI=1S/C12H22O2S/c1-4-11(12(13)14)15-10-6-8(2)5-9(3)7-10/h8-11H,4-7H2,1-3H3,(H,13,14)
InChIKeyDGRVAUTUBLOUDE-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.41
Rot. Bonds4

About 2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid

2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid (PubChem CID 105353106) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid
PubChem CID105353106
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid
SMILESCCC(SC1CC(C)CC(C)C1)C(=O)O
InChIInChI=1S/C12H22O2S/c1-4-11(12(13)14)15-10-6-8(2)5-9(3)7-10/h8-11H,4-7H2,1-3H3,(H,13,14)
InChIKeyDGRVAUTUBLOUDE-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid?
The IUPAC name of 2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid (CID 105353106) is 2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid is CCC(SC1CC(C)CC(C)C1)C(=O)O.
What is the InChIKey of 2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid?
The InChIKey is DGRVAUTUBLOUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-4-11(12(13)14)15-10-6-8(2)5-9(3)7-10/h8-11H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid?
2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid has a molecular weight of 230.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohexyl)sulfanylbutanoic acid is sourced from PubChem (CID 105353106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).