methyl 3-(3-methylcyclohexyl)sulfanylbutanoate

C12H22O2S — CID 62722596

IUPACmethyl 3-(3-methylcyclohexyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)SC1CCCC(C)C1
InChIInChI=1S/C12H22O2S/c1-9-5-4-6-11(7-9)15-10(2)8-12(13)14-3/h9-11H,4-8H2,1-3H3
InChIKeyHODVCFBNYGAEHZ-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.25
Rot. Bonds4

About methyl 3-(3-methylcyclohexyl)sulfanylbutanoate

methyl 3-(3-methylcyclohexyl)sulfanylbutanoate (PubChem CID 62722596) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is methyl 3-(3-methylcyclohexyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylcyclohexyl)sulfanylbutanoate
PubChem CID62722596
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Namemethyl 3-(3-methylcyclohexyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)SC1CCCC(C)C1
InChIInChI=1S/C12H22O2S/c1-9-5-4-6-11(7-9)15-10(2)8-12(13)14-3/h9-11H,4-8H2,1-3H3
InChIKeyHODVCFBNYGAEHZ-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(oxan-4-ylsulfanyl)butanoate
CID 62996938
methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate
CID 104941132
N-(3-methoxypropyl)-2-(3-methylcyclohexyl)sulfanylpropan-1-amine
CID 62722834
4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutanoic acid
CID 63100018
2-methyl-N-[2-(3-methylcyclohexyl)sulfanylpropyl]butan-2-amine
CID 55196497
4-(3-methylcyclohexyl)sulfanyl-N-propylpentan-2-amine
CID 64704078
1-(4-methoxyphenyl)-2-(3-methylcyclohexyl)sulfanylpropan-1-one
CID 62722982
2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
CID 64711558
methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
CID 62722999
methyl 4-cyclopropyl-3-(propan-2-ylamino)butanoate
CID 140629496
methyl 3-[(2,6-dimethylpiperidin-1-yl)amino]butanoate
CID 83021986
2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylpentanenitrile
CID 64711751

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylcyclohexyl)sulfanylbutanoate?
The IUPAC name of methyl 3-(3-methylcyclohexyl)sulfanylbutanoate (CID 62722596) is methyl 3-(3-methylcyclohexyl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(3-methylcyclohexyl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(3-methylcyclohexyl)sulfanylbutanoate is COC(=O)CC(C)SC1CCCC(C)C1.
What is the InChIKey of methyl 3-(3-methylcyclohexyl)sulfanylbutanoate?
The InChIKey is HODVCFBNYGAEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-9-5-4-6-11(7-9)15-10(2)8-12(13)14-3/h9-11H,4-8H2,1-3H3.
What are the key properties of methyl 3-(3-methylcyclohexyl)sulfanylbutanoate?
methyl 3-(3-methylcyclohexyl)sulfanylbutanoate has a molecular weight of 230.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylcyclohexyl)sulfanylbutanoate is sourced from PubChem (CID 62722596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).