[1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate

C14H24O4S2 — CID 87085490

IUPAC[1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCC1(COC(=O)CCS)CCCCC1
InChIInChI=1S/C14H24O4S2/c15-12(4-8-19)17-10-14(6-2-1-3-7-14)11-18-13(16)5-9-20/h19-20H,1-11H2
InChIKeyVSCUJKCLVNKZNL-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.66
Rot. Bonds8

About [1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate

[1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate (PubChem CID 87085490) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is [1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name[1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate
PubChem CID87085490
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name[1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCC1(COC(=O)CCS)CCCCC1
InChIInChI=1S/C14H24O4S2/c15-12(4-8-19)17-10-14(6-2-1-3-7-14)11-18-13(16)5-9-20/h19-20H,1-11H2
InChIKeyVSCUJKCLVNKZNL-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate?
The IUPAC name of [1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate (CID 87085490) is [1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate.
What is the SMILES notation for [1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate?
The canonical SMILES for [1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate is O=C(CCS)OCC1(COC(=O)CCS)CCCCC1.
What is the InChIKey of [1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate?
The InChIKey is VSCUJKCLVNKZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S2/c15-12(4-8-19)17-10-14(6-2-1-3-7-14)11-18-13(16)5-9-20/h19-20H,1-11H2.
What are the key properties of [1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate?
[1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate has a molecular weight of 320.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-sulfanylpropanoyloxymethyl)cyclohexyl]methyl 3-sulfanylpropanoate is sourced from PubChem (CID 87085490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).