1-amino-4-butylsulfanylbutan-2-ol

C8H19NOS — CID 64814469

IUPAC1-amino-4-butylsulfanylbutan-2-ol
SMILESCCCCSCCC(O)CN
InChIInChI=1S/C8H19NOS/c1-2-3-5-11-6-4-8(10)7-9/h8,10H,2-7,9H2,1H3
InChIKeyXTVUHKNXWXDVGX-UHFFFAOYSA-N
MW177.31 g/mol
LogP1.23
Rot. Bonds7

About 1-amino-4-butylsulfanylbutan-2-ol

1-amino-4-butylsulfanylbutan-2-ol (PubChem CID 64814469) has the molecular formula C8H19NOS and a molecular weight of 177.31 g/mol. Its IUPAC name is 1-amino-4-butylsulfanylbutan-2-ol.

Molecular Properties

Compound Name1-amino-4-butylsulfanylbutan-2-ol
PubChem CID64814469
Molecular FormulaC8H19NOS
Molecular Weight177.31 g/mol
Exact Mass177.12
IUPAC Name1-amino-4-butylsulfanylbutan-2-ol
SMILESCCCCSCCC(O)CN
InChIInChI=1S/C8H19NOS/c1-2-3-5-11-6-4-8(10)7-9/h8,10H,2-7,9H2,1H3
InChIKeyXTVUHKNXWXDVGX-UHFFFAOYSA-N
XLogP1.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.31
LogP ≤ 51.23
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 1-amino-4-butylsulfanylbutan-2-ol?
The IUPAC name of 1-amino-4-butylsulfanylbutan-2-ol (CID 64814469) is 1-amino-4-butylsulfanylbutan-2-ol.
What is the SMILES notation for 1-amino-4-butylsulfanylbutan-2-ol?
The canonical SMILES for 1-amino-4-butylsulfanylbutan-2-ol is CCCCSCCC(O)CN.
What is the InChIKey of 1-amino-4-butylsulfanylbutan-2-ol?
The InChIKey is XTVUHKNXWXDVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NOS/c1-2-3-5-11-6-4-8(10)7-9/h8,10H,2-7,9H2,1H3.
What are the key properties of 1-amino-4-butylsulfanylbutan-2-ol?
1-amino-4-butylsulfanylbutan-2-ol has a molecular weight of 177.31 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-butylsulfanylbutan-2-ol is sourced from PubChem (CID 64814469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).