2-amino-3-sulfanylpropanoic acid;hexane

C9H21NO2S — CID 175251552

IUPAC2-amino-3-sulfanylpropanoic acid;hexane
SMILESCCCCCC.NC(CS)C(=O)O
InChIInChI=1S/C6H14.C3H7NO2S/c1-3-5-6-4-2;4-2(1-7)3(5)6/h3-6H2,1-2H3;2,7H,1,4H2,(H,5,6)
InChIKeyQWXIDLXPBJSNHK-UHFFFAOYSA-N
MW207.34 g/mol
LogP1.91
Rot. Bonds5

About 2-amino-3-sulfanylpropanoic acid;hexane

2-amino-3-sulfanylpropanoic acid;hexane (PubChem CID 175251552) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid;hexane.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid;hexane
PubChem CID175251552
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name2-amino-3-sulfanylpropanoic acid;hexane
SMILESCCCCCC.NC(CS)C(=O)O
InChIInChI=1S/C6H14.C3H7NO2S/c1-3-5-6-4-2;4-2(1-7)3(5)6/h3-6H2,1-2H3;2,7H,1,4H2,(H,5,6)
InChIKeyQWXIDLXPBJSNHK-UHFFFAOYSA-N
XLogP1.91
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-3-sulfanylpropanoic acid;hexane 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 2-amino-3-sulfanylpropanoic acid;hexane?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid;hexane (CID 175251552) is 2-amino-3-sulfanylpropanoic acid;hexane.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid;hexane?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid;hexane is CCCCCC.NC(CS)C(=O)O.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid;hexane?
The InChIKey is QWXIDLXPBJSNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C3H7NO2S/c1-3-5-6-4-2;4-2(1-7)3(5)6/h3-6H2,1-2H3;2,7H,1,4H2,(H,5,6).
What are the key properties of 2-amino-3-sulfanylpropanoic acid;hexane?
2-amino-3-sulfanylpropanoic acid;hexane has a molecular weight of 207.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid;hexane is sourced from PubChem (CID 175251552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).