1-but-2-ynylsulfanylpropan-2-amine

C7H13NS — CID 66220705

IUPAC1-but-2-ynylsulfanylpropan-2-amine
SMILESCC#CCSCC(C)N
InChIInChI=1S/C7H13NS/c1-3-4-5-9-6-7(2)8/h7H,5-6,8H2,1-2H3
InChIKeyISQZSPWRBYHDMV-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.09
Rot. Bonds3

About 1-but-2-ynylsulfanylpropan-2-amine

1-but-2-ynylsulfanylpropan-2-amine (PubChem CID 66220705) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 1-but-2-ynylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-but-2-ynylsulfanylpropan-2-amine
PubChem CID66220705
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name1-but-2-ynylsulfanylpropan-2-amine
SMILESCC#CCSCC(C)N
InChIInChI=1S/C7H13NS/c1-3-4-5-9-6-7(2)8/h7H,5-6,8H2,1-2H3
InChIKeyISQZSPWRBYHDMV-UHFFFAOYSA-N
XLogP1.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-but-2-ynylsulfanylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynylsulfanylpropan-2-amine?
The IUPAC name of 1-but-2-ynylsulfanylpropan-2-amine (CID 66220705) is 1-but-2-ynylsulfanylpropan-2-amine.
What is the SMILES notation for 1-but-2-ynylsulfanylpropan-2-amine?
The canonical SMILES for 1-but-2-ynylsulfanylpropan-2-amine is CC#CCSCC(C)N.
What is the InChIKey of 1-but-2-ynylsulfanylpropan-2-amine?
The InChIKey is ISQZSPWRBYHDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-3-4-5-9-6-7(2)8/h7H,5-6,8H2,1-2H3.
What are the key properties of 1-but-2-ynylsulfanylpropan-2-amine?
1-but-2-ynylsulfanylpropan-2-amine has a molecular weight of 143.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynylsulfanylpropan-2-amine is sourced from PubChem (CID 66220705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).