3-methylbutane-1-thiol

C5H12S — CID 10925

IUPAC3-methylbutane-1-thiol
SMILESCC(C)CCS
InChIInChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKeyGIJGXNFNUUFEGH-UHFFFAOYSA-N
MW104.22 g/mol
LogP1.96
Rot. Bonds2

About 3-methylbutane-1-thiol

3-methylbutane-1-thiol (PubChem CID 10925) has the molecular formula C5H12S and a molecular weight of 104.22 g/mol. Its IUPAC name is 3-methylbutane-1-thiol.

Molecular Properties

Compound Name3-methylbutane-1-thiol
PubChem CID10925
Molecular FormulaC5H12S
Molecular Weight104.22 g/mol
Exact Mass104.07
IUPAC Name3-methylbutane-1-thiol
SMILESCC(C)CCS
InChIInChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKeyGIJGXNFNUUFEGH-UHFFFAOYSA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutane-1-thiol?
The IUPAC name of 3-methylbutane-1-thiol (CID 10925) is 3-methylbutane-1-thiol.
What is the SMILES notation for 3-methylbutane-1-thiol?
The canonical SMILES for 3-methylbutane-1-thiol is CC(C)CCS.
What is the InChIKey of 3-methylbutane-1-thiol?
The InChIKey is GIJGXNFNUUFEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methylbutane-1-thiol?
3-methylbutane-1-thiol has a molecular weight of 104.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutane-1-thiol is sourced from PubChem (CID 10925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).