2,3-bis(butylsulfanyl)propyl acetate

C13H26O2S2 — CID 3775964

IUPAC2,3-bis(butylsulfanyl)propyl acetate
SMILESCCCCSCC(COC(C)=O)SCCCC
InChIInChI=1S/C13H26O2S2/c1-4-6-8-16-11-13(10-15-12(3)14)17-9-7-5-2/h13H,4-11H2,1-3H3
InChIKeyZCSMNVSLEXSCDQ-UHFFFAOYSA-N
MW278.48 g/mol
LogP3.98
Rot. Bonds11

About 2,3-bis(butylsulfanyl)propyl acetate

2,3-bis(butylsulfanyl)propyl acetate (PubChem CID 3775964) has the molecular formula C13H26O2S2 and a molecular weight of 278.48 g/mol. Its IUPAC name is 2,3-bis(butylsulfanyl)propyl acetate.

Molecular Properties

Compound Name2,3-bis(butylsulfanyl)propyl acetate
PubChem CID3775964
Molecular FormulaC13H26O2S2
Molecular Weight278.48 g/mol
Exact Mass278.14
IUPAC Name2,3-bis(butylsulfanyl)propyl acetate
SMILESCCCCSCC(COC(C)=O)SCCCC
InChIInChI=1S/C13H26O2S2/c1-4-6-8-16-11-13(10-15-12(3)14)17-9-7-5-2/h13H,4-11H2,1-3H3
InChIKeyZCSMNVSLEXSCDQ-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-bis(butylsulfanyl)propyl acetate 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 2,3-bis(butylsulfanyl)propyl acetate?
The IUPAC name of 2,3-bis(butylsulfanyl)propyl acetate (CID 3775964) is 2,3-bis(butylsulfanyl)propyl acetate.
What is the SMILES notation for 2,3-bis(butylsulfanyl)propyl acetate?
The canonical SMILES for 2,3-bis(butylsulfanyl)propyl acetate is CCCCSCC(COC(C)=O)SCCCC.
What is the InChIKey of 2,3-bis(butylsulfanyl)propyl acetate?
The InChIKey is ZCSMNVSLEXSCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S2/c1-4-6-8-16-11-13(10-15-12(3)14)17-9-7-5-2/h13H,4-11H2,1-3H3.
What are the key properties of 2,3-bis(butylsulfanyl)propyl acetate?
2,3-bis(butylsulfanyl)propyl acetate has a molecular weight of 278.48 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(butylsulfanyl)propyl acetate is sourced from PubChem (CID 3775964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).