[1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate

C18H32O4S2 — CID 87479731

IUPAC[1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate
SMILESCC(S)CCC(=O)OCC1(COC(=O)CCC(C)S)CCCCC1
InChIInChI=1S/C18H32O4S2/c1-14(23)6-8-16(19)21-12-18(10-4-3-5-11-18)13-22-17(20)9-7-15(2)24/h14-15,23-24H,3-13H2,1-2H3
InChIKeyAMVMJNNCHPPXFF-UHFFFAOYSA-N
MW376.58 g/mol
LogP4.22
Rot. Bonds10

About [1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate

[1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate (PubChem CID 87479731) has the molecular formula C18H32O4S2 and a molecular weight of 376.58 g/mol. Its IUPAC name is [1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate.

Molecular Properties

Compound Name[1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate
PubChem CID87479731
Molecular FormulaC18H32O4S2
Molecular Weight376.58 g/mol
Exact Mass376.17
IUPAC Name[1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate
SMILESCC(S)CCC(=O)OCC1(COC(=O)CCC(C)S)CCCCC1
InChIInChI=1S/C18H32O4S2/c1-14(23)6-8-16(19)21-12-18(10-4-3-5-11-18)13-22-17(20)9-7-15(2)24/h14-15,23-24H,3-13H2,1-2H3
InChIKeyAMVMJNNCHPPXFF-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate?
The IUPAC name of [1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate (CID 87479731) is [1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate.
What is the SMILES notation for [1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate?
The canonical SMILES for [1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate is CC(S)CCC(=O)OCC1(COC(=O)CCC(C)S)CCCCC1.
What is the InChIKey of [1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate?
The InChIKey is AMVMJNNCHPPXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4S2/c1-14(23)6-8-16(19)21-12-18(10-4-3-5-11-18)13-22-17(20)9-7-15(2)24/h14-15,23-24H,3-13H2,1-2H3.
What are the key properties of [1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate?
[1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate has a molecular weight of 376.58 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-sulfanylpentanoyloxymethyl)cyclohexyl]methyl 4-sulfanylpentanoate is sourced from PubChem (CID 87479731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).