6-sulfanylhexyl heptanoate

C13H26O2S — CID 18962176

IUPAC6-sulfanylhexyl heptanoate
SMILESCCCCCCC(=O)OCCCCCCS
InChIInChI=1S/C13H26O2S/c1-2-3-4-7-10-13(14)15-11-8-5-6-9-12-16/h16H,2-12H2,1H3
InChIKeyVLJISABJNJROMB-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.99
Rot. Bonds11

About 6-sulfanylhexyl heptanoate

6-sulfanylhexyl heptanoate (PubChem CID 18962176) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 6-sulfanylhexyl heptanoate.

Molecular Properties

Compound Name6-sulfanylhexyl heptanoate
PubChem CID18962176
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name6-sulfanylhexyl heptanoate
SMILESCCCCCCC(=O)OCCCCCCS
InChIInChI=1S/C13H26O2S/c1-2-3-4-7-10-13(14)15-11-8-5-6-9-12-16/h16H,2-12H2,1H3
InChIKeyVLJISABJNJROMB-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-sulfanylhexyl heptanoate 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 6-sulfanylhexyl heptanoate?
The IUPAC name of 6-sulfanylhexyl heptanoate (CID 18962176) is 6-sulfanylhexyl heptanoate.
What is the SMILES notation for 6-sulfanylhexyl heptanoate?
The canonical SMILES for 6-sulfanylhexyl heptanoate is CCCCCCC(=O)OCCCCCCS.
What is the InChIKey of 6-sulfanylhexyl heptanoate?
The InChIKey is VLJISABJNJROMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-2-3-4-7-10-13(14)15-11-8-5-6-9-12-16/h16H,2-12H2,1H3.
What are the key properties of 6-sulfanylhexyl heptanoate?
6-sulfanylhexyl heptanoate has a molecular weight of 246.42 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylhexyl heptanoate is sourced from PubChem (CID 18962176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).