1-amino-4-(2-methylpropylsulfanyl)butan-2-ol

C8H19NOS — CID 64814887

IUPAC1-amino-4-(2-methylpropylsulfanyl)butan-2-ol
SMILESCC(C)CSCCC(O)CN
InChIInChI=1S/C8H19NOS/c1-7(2)6-11-4-3-8(10)5-9/h7-8,10H,3-6,9H2,1-2H3
InChIKeyZIPXUSKUKMUSET-UHFFFAOYSA-N
MW177.31 g/mol
LogP1.09
Rot. Bonds6

About 1-amino-4-(2-methylpropylsulfanyl)butan-2-ol

1-amino-4-(2-methylpropylsulfanyl)butan-2-ol (PubChem CID 64814887) has the molecular formula C8H19NOS and a molecular weight of 177.31 g/mol. Its IUPAC name is 1-amino-4-(2-methylpropylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name1-amino-4-(2-methylpropylsulfanyl)butan-2-ol
PubChem CID64814887
Molecular FormulaC8H19NOS
Molecular Weight177.31 g/mol
Exact Mass177.12
IUPAC Name1-amino-4-(2-methylpropylsulfanyl)butan-2-ol
SMILESCC(C)CSCCC(O)CN
InChIInChI=1S/C8H19NOS/c1-7(2)6-11-4-3-8(10)5-9/h7-8,10H,3-6,9H2,1-2H3
InChIKeyZIPXUSKUKMUSET-UHFFFAOYSA-N
XLogP1.09
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-amino-4-(2-methylpropylsulfanyl)butan-2-ol 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-amino-4-(2-methylpropylsulfanyl)butan-2-ol?
The IUPAC name of 1-amino-4-(2-methylpropylsulfanyl)butan-2-ol (CID 64814887) is 1-amino-4-(2-methylpropylsulfanyl)butan-2-ol.
What is the SMILES notation for 1-amino-4-(2-methylpropylsulfanyl)butan-2-ol?
The canonical SMILES for 1-amino-4-(2-methylpropylsulfanyl)butan-2-ol is CC(C)CSCCC(O)CN.
What is the InChIKey of 1-amino-4-(2-methylpropylsulfanyl)butan-2-ol?
The InChIKey is ZIPXUSKUKMUSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NOS/c1-7(2)6-11-4-3-8(10)5-9/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 1-amino-4-(2-methylpropylsulfanyl)butan-2-ol?
1-amino-4-(2-methylpropylsulfanyl)butan-2-ol has a molecular weight of 177.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2-methylpropylsulfanyl)butan-2-ol is sourced from PubChem (CID 64814887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).