S-butyl butanethioate

C8H16OS — CID 520117

IUPACS-butyl butanethioate
SMILESCCCCSC(=O)CCC
InChIInChI=1S/C8H16OS/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
InChIKeyTVAOSCZFXGSPMH-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.85
Rot. Bonds5

About S-butyl butanethioate

S-butyl butanethioate (PubChem CID 520117) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is S-butyl butanethioate.

Molecular Properties

Compound NameS-butyl butanethioate
PubChem CID520117
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC NameS-butyl butanethioate
SMILESCCCCSC(=O)CCC
InChIInChI=1S/C8H16OS/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
InChIKeyTVAOSCZFXGSPMH-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.85
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-butyl butanethioate?
The IUPAC name of S-butyl butanethioate (CID 520117) is S-butyl butanethioate.
What is the SMILES notation for S-butyl butanethioate?
The canonical SMILES for S-butyl butanethioate is CCCCSC(=O)CCC.
What is the InChIKey of S-butyl butanethioate?
The InChIKey is TVAOSCZFXGSPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3.
What are the key properties of S-butyl butanethioate?
S-butyl butanethioate has a molecular weight of 160.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl butanethioate is sourced from PubChem (CID 520117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).