2-amino-4-benzylsulfanylbutan-1-ol

C11H17NOS — CID 13051967

IUPAC2-amino-4-benzylsulfanylbutan-1-ol
SMILESNC(CO)CCSCc1ccccc1
InChIInChI=1S/C11H17NOS/c12-11(8-13)6-7-14-9-10-4-2-1-3-5-10/h1-5,11,13H,6-9,12H2
InChIKeyQGTBZVFEVGKRPD-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.63
Rot. Bonds6

About 2-amino-4-benzylsulfanylbutan-1-ol

2-amino-4-benzylsulfanylbutan-1-ol (PubChem CID 13051967) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 2-amino-4-benzylsulfanylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-benzylsulfanylbutan-1-ol
PubChem CID13051967
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name2-amino-4-benzylsulfanylbutan-1-ol
SMILESNC(CO)CCSCc1ccccc1
InChIInChI=1S/C11H17NOS/c12-11(8-13)6-7-14-9-10-4-2-1-3-5-10/h1-5,11,13H,6-9,12H2
InChIKeyQGTBZVFEVGKRPD-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-benzylsulfanylbutan-1-ol?
The IUPAC name of 2-amino-4-benzylsulfanylbutan-1-ol (CID 13051967) is 2-amino-4-benzylsulfanylbutan-1-ol.
What is the SMILES notation for 2-amino-4-benzylsulfanylbutan-1-ol?
The canonical SMILES for 2-amino-4-benzylsulfanylbutan-1-ol is NC(CO)CCSCc1ccccc1.
What is the InChIKey of 2-amino-4-benzylsulfanylbutan-1-ol?
The InChIKey is QGTBZVFEVGKRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c12-11(8-13)6-7-14-9-10-4-2-1-3-5-10/h1-5,11,13H,6-9,12H2.
What are the key properties of 2-amino-4-benzylsulfanylbutan-1-ol?
2-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 2-amino-4-benzylsulfanylbutan-1-ol is sourced from PubChem (CID 13051967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).