3-amino-4-benzylsulfanylbutan-1-ol

C11H17NOS — CID 14961143

IUPAC3-amino-4-benzylsulfanylbutan-1-ol
SMILESNC(CCO)CSCc1ccccc1
InChIInChI=1S/C11H17NOS/c12-11(6-7-13)9-14-8-10-4-2-1-3-5-10/h1-5,11,13H,6-9,12H2
InChIKeyYTGALOJZCMQSMH-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.63
Rot. Bonds6

About 3-amino-4-benzylsulfanylbutan-1-ol

3-amino-4-benzylsulfanylbutan-1-ol (PubChem CID 14961143) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-amino-4-benzylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-amino-4-benzylsulfanylbutan-1-ol
PubChem CID14961143
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name3-amino-4-benzylsulfanylbutan-1-ol
SMILESNC(CCO)CSCc1ccccc1
InChIInChI=1S/C11H17NOS/c12-11(6-7-13)9-14-8-10-4-2-1-3-5-10/h1-5,11,13H,6-9,12H2
InChIKeyYTGALOJZCMQSMH-UHFFFAOYSA-N
XLogP1.63
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-4-benzylsulfanylbutan-1-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 3-amino-4-benzylsulfanylbutan-1-ol?
The IUPAC name of 3-amino-4-benzylsulfanylbutan-1-ol (CID 14961143) is 3-amino-4-benzylsulfanylbutan-1-ol.
What is the SMILES notation for 3-amino-4-benzylsulfanylbutan-1-ol?
The canonical SMILES for 3-amino-4-benzylsulfanylbutan-1-ol is NC(CCO)CSCc1ccccc1.
What is the InChIKey of 3-amino-4-benzylsulfanylbutan-1-ol?
The InChIKey is YTGALOJZCMQSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c12-11(6-7-13)9-14-8-10-4-2-1-3-5-10/h1-5,11,13H,6-9,12H2.
What are the key properties of 3-amino-4-benzylsulfanylbutan-1-ol?
3-amino-4-benzylsulfanylbutan-1-ol has a molecular weight of 211.33 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-benzylsulfanylbutan-1-ol is sourced from PubChem (CID 14961143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).