2-amino-3-methylbutane-1-thiol

C5H13NS — CID 521050

IUPAC2-amino-3-methylbutane-1-thiol
SMILESCC(C)C(N)CS
InChIInChI=1S/C5H13NS/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3
InChIKeyANXYKLZVTGSLCF-UHFFFAOYSA-N
MW119.23 g/mol
LogP0.90
Rot. Bonds2

About 2-amino-3-methylbutane-1-thiol

2-amino-3-methylbutane-1-thiol (PubChem CID 521050) has the molecular formula C5H13NS and a molecular weight of 119.23 g/mol. Its IUPAC name is 2-amino-3-methylbutane-1-thiol.

Molecular Properties

Compound Name2-amino-3-methylbutane-1-thiol
PubChem CID521050
Molecular FormulaC5H13NS
Molecular Weight119.23 g/mol
Exact Mass119.08
IUPAC Name2-amino-3-methylbutane-1-thiol
SMILESCC(C)C(N)CS
InChIInChI=1S/C5H13NS/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3
InChIKeyANXYKLZVTGSLCF-UHFFFAOYSA-N
XLogP0.90
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-amino-3-methylbutane-1-thiol?
The IUPAC name of 2-amino-3-methylbutane-1-thiol (CID 521050) is 2-amino-3-methylbutane-1-thiol.
What is the SMILES notation for 2-amino-3-methylbutane-1-thiol?
The canonical SMILES for 2-amino-3-methylbutane-1-thiol is CC(C)C(N)CS.
What is the InChIKey of 2-amino-3-methylbutane-1-thiol?
The InChIKey is ANXYKLZVTGSLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 2-amino-3-methylbutane-1-thiol?
2-amino-3-methylbutane-1-thiol has a molecular weight of 119.23 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutane-1-thiol is sourced from PubChem (CID 521050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).