2-methylpentanethioic S-acid

C6H12OS — CID 18377876

IUPAC2-methylpentanethioic S-acid
SMILESCCCC(C)C(=O)S
InChIInChI=1S/C6H12OS/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyIUBCTUXJYXUSAZ-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.88
Rot. Bonds3

About 2-methylpentanethioic S-acid

2-methylpentanethioic S-acid (PubChem CID 18377876) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-methylpentanethioic S-acid.

Molecular Properties

Compound Name2-methylpentanethioic S-acid
PubChem CID18377876
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-methylpentanethioic S-acid
SMILESCCCC(C)C(=O)S
InChIInChI=1S/C6H12OS/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyIUBCTUXJYXUSAZ-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentanethioic S-acid?
The IUPAC name of 2-methylpentanethioic S-acid (CID 18377876) is 2-methylpentanethioic S-acid.
What is the SMILES notation for 2-methylpentanethioic S-acid?
The canonical SMILES for 2-methylpentanethioic S-acid is CCCC(C)C(=O)S.
What is the InChIKey of 2-methylpentanethioic S-acid?
The InChIKey is IUBCTUXJYXUSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 2-methylpentanethioic S-acid?
2-methylpentanethioic S-acid has a molecular weight of 132.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentanethioic S-acid is sourced from PubChem (CID 18377876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).