3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate

C15H28O3S2 — CID 174346646

IUPAC3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate
SMILESCC1CC(CCSCCCOC(=O)CCCS)CCO1
InChIInChI=1S/C15H28O3S2/c1-13-12-14(5-8-17-13)6-11-20-10-3-7-18-15(16)4-2-9-19/h13-14,19H,2-12H2,1H3
InChIKeyKXKXDQAQQKCVRL-UHFFFAOYSA-N
MW320.52 g/mol
LogP3.57
Rot. Bonds10

About 3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate

3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate (PubChem CID 174346646) has the molecular formula C15H28O3S2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate.

Molecular Properties

Compound Name3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate
PubChem CID174346646
Molecular FormulaC15H28O3S2
Molecular Weight320.52 g/mol
Exact Mass320.15
IUPAC Name3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate
SMILESCC1CC(CCSCCCOC(=O)CCCS)CCO1
InChIInChI=1S/C15H28O3S2/c1-13-12-14(5-8-17-13)6-11-20-10-3-7-18-15(16)4-2-9-19/h13-14,19H,2-12H2,1H3
InChIKeyKXKXDQAQQKCVRL-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate 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 3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate?
The IUPAC name of 3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate (CID 174346646) is 3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate.
What is the SMILES notation for 3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate?
The canonical SMILES for 3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate is CC1CC(CCSCCCOC(=O)CCCS)CCO1.
What is the InChIKey of 3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate?
The InChIKey is KXKXDQAQQKCVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3S2/c1-13-12-14(5-8-17-13)6-11-20-10-3-7-18-15(16)4-2-9-19/h13-14,19H,2-12H2,1H3.
What are the key properties of 3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate?
3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate has a molecular weight of 320.52 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate is sourced from PubChem (CID 174346646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).