S-propyl hexanethioate

C9H18OS — CID 538678

IUPACS-propyl hexanethioate
SMILESCCCCCC(=O)SCCC
InChIInChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChIKeyXWEXGRZJPGGXCY-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.24
Rot. Bonds6

About S-propyl hexanethioate

S-propyl hexanethioate (PubChem CID 538678) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is S-propyl hexanethioate.

Molecular Properties

Compound NameS-propyl hexanethioate
PubChem CID538678
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC NameS-propyl hexanethioate
SMILESCCCCCC(=O)SCCC
InChIInChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChIKeyXWEXGRZJPGGXCY-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.24
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'}

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Frequently Asked Questions

What is the IUPAC name of S-propyl hexanethioate?
The IUPAC name of S-propyl hexanethioate (CID 538678) is S-propyl hexanethioate.
What is the SMILES notation for S-propyl hexanethioate?
The canonical SMILES for S-propyl hexanethioate is CCCCCC(=O)SCCC.
What is the InChIKey of S-propyl hexanethioate?
The InChIKey is XWEXGRZJPGGXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3.
What are the key properties of S-propyl hexanethioate?
S-propyl hexanethioate has a molecular weight of 174.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl hexanethioate is sourced from PubChem (CID 538678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).