3-(4-methylcyclohexyl)sulfinylbutanoic acid

C11H20O3S — CID 66113705

IUPAC3-(4-methylcyclohexyl)sulfinylbutanoic acid
SMILESCC1CCC(S(=O)C(C)CC(=O)O)CC1
InChIInChI=1S/C11H20O3S/c1-8-3-5-10(6-4-8)15(14)9(2)7-11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyMFDNGPLMPANKSZ-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.18
Rot. Bonds4

About 3-(4-methylcyclohexyl)sulfinylbutanoic acid

3-(4-methylcyclohexyl)sulfinylbutanoic acid (PubChem CID 66113705) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 3-(4-methylcyclohexyl)sulfinylbutanoic acid.

Molecular Properties

Compound Name3-(4-methylcyclohexyl)sulfinylbutanoic acid
PubChem CID66113705
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name3-(4-methylcyclohexyl)sulfinylbutanoic acid
SMILESCC1CCC(S(=O)C(C)CC(=O)O)CC1
InChIInChI=1S/C11H20O3S/c1-8-3-5-10(6-4-8)15(14)9(2)7-11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyMFDNGPLMPANKSZ-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylcyclohexyl)sulfinylbutanoic acid?
The IUPAC name of 3-(4-methylcyclohexyl)sulfinylbutanoic acid (CID 66113705) is 3-(4-methylcyclohexyl)sulfinylbutanoic acid.
What is the SMILES notation for 3-(4-methylcyclohexyl)sulfinylbutanoic acid?
The canonical SMILES for 3-(4-methylcyclohexyl)sulfinylbutanoic acid is CC1CCC(S(=O)C(C)CC(=O)O)CC1.
What is the InChIKey of 3-(4-methylcyclohexyl)sulfinylbutanoic acid?
The InChIKey is MFDNGPLMPANKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-8-3-5-10(6-4-8)15(14)9(2)7-11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-(4-methylcyclohexyl)sulfinylbutanoic acid?
3-(4-methylcyclohexyl)sulfinylbutanoic acid has a molecular weight of 232.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohexyl)sulfinylbutanoic acid is sourced from PubChem (CID 66113705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).