(3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate

C11H18O3S — CID 145154847

IUPAC(3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate
SMILESCC1CCCC(OC(=O)C2OCCS2)C1
InChIInChI=1S/C11H18O3S/c1-8-3-2-4-9(7-8)14-10(12)11-13-5-6-15-11/h8-9,11H,2-7H2,1H3
InChIKeyRTSJYQRAVPFYJK-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.20
Rot. Bonds2

About (3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate

(3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate (PubChem CID 145154847) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is (3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate
PubChem CID145154847
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name(3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate
SMILESCC1CCCC(OC(=O)C2OCCS2)C1
InChIInChI=1S/C11H18O3S/c1-8-3-2-4-9(7-8)14-10(12)11-13-5-6-15-11/h8-9,11H,2-7H2,1H3
InChIKeyRTSJYQRAVPFYJK-UHFFFAOYSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate 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

(3-methylcyclohexyl) 3-aminocyclopentane-1-carboxylate
CID 66031402
(3-methylcyclohexyl) 3-amino-2,2-dimethylpropanoate
CID 115428214
(3-methylcyclohexyl) (2R)-2-amino-3-hydroxypropanoate
CID 80751175
(3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442890
(3-methylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62821410
(3-methylcyclohexyl) 4-methylpentanoate
CID 123314054
(3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane
CID 143971653
ethane;(3-methylcyclohexyl) 2-(dimethylamino)acetate;propane
CID 156718776
(3-methylcyclohexyl) 2-piperidin-1-ylacetate
CID 156718773
(3-methylcyclohexyl) 2-aminopentanoate
CID 61302315
(3-methylcyclohexyl) 3-ethylsulfanylpropanoate
CID 78886265
(3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate
CID 61304500

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate?
The IUPAC name of (3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate (CID 145154847) is (3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate?
The canonical SMILES for (3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate is CC1CCCC(OC(=O)C2OCCS2)C1.
What is the InChIKey of (3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate?
The InChIKey is RTSJYQRAVPFYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-8-3-2-4-9(7-8)14-10(12)11-13-5-6-15-11/h8-9,11H,2-7H2,1H3.
What are the key properties of (3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate?
(3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate has a molecular weight of 230.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 145154847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).