3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate

C10H15O4S- — CID 168744806

IUPAC3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate
SMILESO=C(CCS)OC1CCCC(C(=O)[O-])C1
InChIInChI=1S/C10H16O4S/c11-9(4-5-15)14-8-3-1-2-7(6-8)10(12)13/h7-8,15H,1-6H2,(H,12,13)/p-1
InChIKeyXQCQUFPIIQWNAN-UHFFFAOYSA-M
MW231.29 g/mol
LogP0.16
Rot. Bonds4

About 3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate

3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate (PubChem CID 168744806) has the molecular formula C10H15O4S- and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate
PubChem CID168744806
Molecular FormulaC10H15O4S-
Molecular Weight231.29 g/mol
Exact Mass231.07
IUPAC Name3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate
SMILESO=C(CCS)OC1CCCC(C(=O)[O-])C1
InChIInChI=1S/C10H16O4S/c11-9(4-5-15)14-8-3-1-2-7(6-8)10(12)13/h7-8,15H,1-6H2,(H,12,13)/p-1
InChIKeyXQCQUFPIIQWNAN-UHFFFAOYSA-M
XLogP0.16
TPSA66.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
CID 107018830
calcium cyclohexane-1,3-dicarboxylate
CID 140879538
[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate
CID 90219367
4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid
CID 71171401
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
1-cyclobutyl-3-sulfanylpropan-1-one
CID 89053234
cyclobutyl 4-bromobutanoate
CID 591081
azanium cyclobutanecarboxylate
CID 160775595
[(1S,3S)-3-carbamoylcyclohexyl] carbamate
CID 69109652
dicyclohexyl pentanedioate
CID 15593941
(3-methylcyclohexyl) 4-methylpentanoate
CID 123314054
1-cyclopentyl-3-sulfanylpropan-1-one
CID 116830831

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of 3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate (CID 168744806) is 3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for 3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate is O=C(CCS)OC1CCCC(C(=O)[O-])C1.
What is the InChIKey of 3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate?
The InChIKey is XQCQUFPIIQWNAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O4S/c11-9(4-5-15)14-8-3-1-2-7(6-8)10(12)13/h7-8,15H,1-6H2,(H,12,13)/p-1.
What are the key properties of 3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate?
3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 168744806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).