S-propyl octanethioate

C11H22OS — CID 546379

IUPACS-propyl octanethioate
SMILESCCCCCCCC(=O)SCCC
InChIInChI=1S/C11H22OS/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3
InChIKeyHXCIWTOBWYOHGF-UHFFFAOYSA-N
MW202.36 g/mol
LogP4.02
Rot. Bonds8

About S-propyl octanethioate

S-propyl octanethioate (PubChem CID 546379) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is S-propyl octanethioate.

Molecular Properties

Compound NameS-propyl octanethioate
PubChem CID546379
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC NameS-propyl octanethioate
SMILESCCCCCCCC(=O)SCCC
InChIInChI=1S/C11H22OS/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3
InChIKeyHXCIWTOBWYOHGF-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-propyl octanethioate 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 S-propyl octanethioate?
The IUPAC name of S-propyl octanethioate (CID 546379) is S-propyl octanethioate.
What is the SMILES notation for S-propyl octanethioate?
The canonical SMILES for S-propyl octanethioate is CCCCCCCC(=O)SCCC.
What is the InChIKey of S-propyl octanethioate?
The InChIKey is HXCIWTOBWYOHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3.
What are the key properties of S-propyl octanethioate?
S-propyl octanethioate has a molecular weight of 202.36 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl octanethioate is sourced from PubChem (CID 546379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).