(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate

C11H20O2S — CID 107018830

IUPAC(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
SMILESCC1CCC(OC(=O)CCS)CC1C
InChIInChI=1S/C11H20O2S/c1-8-3-4-10(7-9(8)2)13-11(12)5-6-14/h8-10,14H,3-7H2,1-2H3
InChIKeyREYDJGSXIRETKQ-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.67
Rot. Bonds3

About (3,4-dimethylcyclohexyl) 3-sulfanylpropanoate

(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate (PubChem CID 107018830) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 3-sulfanylpropanoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
PubChem CID107018830
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
SMILESCC1CCC(OC(=O)CCS)CC1C
InChIInChI=1S/C11H20O2S/c1-8-3-4-10(7-9(8)2)13-11(12)5-6-14/h8-10,14H,3-7H2,1-2H3
InChIKeyREYDJGSXIRETKQ-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
CID 91718107
(3,4-dimethylcyclohexyl) 4-(methylamino)butanoate
CID 64746901
1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate
CID 170274436
(3,4-dimethylcyclohexyl) 3-aminobutanoate
CID 64747100
3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate
CID 168744806
5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91704563
[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 6558451
[(1S,3R,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 7310945
[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate
CID 90219367
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
(3,4-dimethylcyclohexyl) 2-(2-aminophenyl)acetate
CID 64746109
(3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate
CID 81317995

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 3-sulfanylpropanoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 3-sulfanylpropanoate (CID 107018830) is (3,4-dimethylcyclohexyl) 3-sulfanylpropanoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 3-sulfanylpropanoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 3-sulfanylpropanoate is CC1CCC(OC(=O)CCS)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 3-sulfanylpropanoate?
The InChIKey is REYDJGSXIRETKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-8-3-4-10(7-9(8)2)13-11(12)5-6-14/h8-10,14H,3-7H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl) 3-sulfanylpropanoate?
(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate has a molecular weight of 216.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 3-sulfanylpropanoate is sourced from PubChem (CID 107018830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).