2-amino-4-methylpentane-1-thiol

C6H15NS — CID 3861

IUPAC2-amino-4-methylpentane-1-thiol
SMILESCC(C)CC(N)CS
InChIInChI=1S/C6H15NS/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyGXEDNWSUKCJLLB-UHFFFAOYSA-N
MW133.26 g/mol
LogP1.29
Rot. Bonds3

About 2-amino-4-methylpentane-1-thiol

2-amino-4-methylpentane-1-thiol (PubChem CID 3861) has the molecular formula C6H15NS and a molecular weight of 133.26 g/mol. Its IUPAC name is 2-amino-4-methylpentane-1-thiol.

Molecular Properties

Compound Name2-amino-4-methylpentane-1-thiol
PubChem CID3861
Molecular FormulaC6H15NS
Molecular Weight133.26 g/mol
Exact Mass133.09
IUPAC Name2-amino-4-methylpentane-1-thiol
SMILESCC(C)CC(N)CS
InChIInChI=1S/C6H15NS/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyGXEDNWSUKCJLLB-UHFFFAOYSA-N
XLogP1.29
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.26
LogP ≤ 51.29
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-4-methylpentane-1-thiol?
The IUPAC name of 2-amino-4-methylpentane-1-thiol (CID 3861) is 2-amino-4-methylpentane-1-thiol.
What is the SMILES notation for 2-amino-4-methylpentane-1-thiol?
The canonical SMILES for 2-amino-4-methylpentane-1-thiol is CC(C)CC(N)CS.
What is the InChIKey of 2-amino-4-methylpentane-1-thiol?
The InChIKey is GXEDNWSUKCJLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-amino-4-methylpentane-1-thiol?
2-amino-4-methylpentane-1-thiol has a molecular weight of 133.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentane-1-thiol is sourced from PubChem (CID 3861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).