methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate

C10H16O3S — CID 577605

IUPACmethyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(SC)C1CCCC(=O)C1
InChIInChI=1S/C10H16O3S/c1-13-10(12)9(14-2)7-4-3-5-8(11)6-7/h7,9H,3-6H2,1-2H3
InChIKeySPPJVVLVFWWXEL-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.65
Rot. Bonds3

About methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate

methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate (PubChem CID 577605) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate
PubChem CID577605
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Namemethyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(SC)C1CCCC(=O)C1
InChIInChI=1S/C10H16O3S/c1-13-10(12)9(14-2)7-4-3-5-8(11)6-7/h7,9H,3-6H2,1-2H3
InChIKeySPPJVVLVFWWXEL-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexanepropanoic acid, 2-oxo-, methyl ester
CID 112036
Ethyl 2-[2-(ethylthio)propyl]-4,6-dioxocyclohexanecarboxylate
CID 2834786
Methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 145543769
Methyl 2-[2-(ethylthio)propyl]-4,6-dioxocyclohexanecarboxylate
CID 2834785
methyl 3-[(1R)-2-oxocyclohexyl]propanoate
CID 853829
Methyl bis(ethylsulfanyl)(3-oxocyclohexyl)acetate
CID 13184709
(2-Cyclohexyl-1-methylsulfanyl-2-oxoethyl) acetate
CID 85817565
Methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate
CID 135043347
Methyl 2,2-bis(methylsulfanyl)-2-(2-oxocyclohexyl)acetate
CID 21725498
Methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate
CID 76764561
Methyl 2-(2-acetylcyclopropyl)-2-(methylsulfanyl)propanoate
CID 18755537
Methyl 4-[(methylthio)methyl]cyclohexanecarboxylate
CID 21086209

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate?
The IUPAC name of methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate (CID 577605) is methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate.
What is the SMILES notation for methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate?
The canonical SMILES for methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate is COC(=O)C(SC)C1CCCC(=O)C1.
What is the InChIKey of methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate?
The InChIKey is SPPJVVLVFWWXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-13-10(12)9(14-2)7-4-3-5-8(11)6-7/h7,9H,3-6H2,1-2H3.
What are the key properties of methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate?
methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate has a molecular weight of 216.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-2-(3-oxocyclohexyl)acetate is sourced from PubChem (CID 577605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).