2-amino-6-butylsulfanylheptan-1-ol

C11H25NOS — CID 87404976

IUPAC2-amino-6-butylsulfanylheptan-1-ol
SMILESCCCCSC(C)CCCC(N)CO
InChIInChI=1S/C11H25NOS/c1-3-4-8-14-10(2)6-5-7-11(12)9-13/h10-11,13H,3-9,12H2,1-2H3
InChIKeyFMUXYBLLUHYLET-UHFFFAOYSA-N
MW219.39 g/mol
LogP2.40
Rot. Bonds9

About 2-amino-6-butylsulfanylheptan-1-ol

2-amino-6-butylsulfanylheptan-1-ol (PubChem CID 87404976) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is 2-amino-6-butylsulfanylheptan-1-ol.

Molecular Properties

Compound Name2-amino-6-butylsulfanylheptan-1-ol
PubChem CID87404976
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Name2-amino-6-butylsulfanylheptan-1-ol
SMILESCCCCSC(C)CCCC(N)CO
InChIInChI=1S/C11H25NOS/c1-3-4-8-14-10(2)6-5-7-11(12)9-13/h10-11,13H,3-9,12H2,1-2H3
InChIKeyFMUXYBLLUHYLET-UHFFFAOYSA-N
XLogP2.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 52.40
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-6-butylsulfanylheptan-1-ol?
The IUPAC name of 2-amino-6-butylsulfanylheptan-1-ol (CID 87404976) is 2-amino-6-butylsulfanylheptan-1-ol.
What is the SMILES notation for 2-amino-6-butylsulfanylheptan-1-ol?
The canonical SMILES for 2-amino-6-butylsulfanylheptan-1-ol is CCCCSC(C)CCCC(N)CO.
What is the InChIKey of 2-amino-6-butylsulfanylheptan-1-ol?
The InChIKey is FMUXYBLLUHYLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-3-4-8-14-10(2)6-5-7-11(12)9-13/h10-11,13H,3-9,12H2,1-2H3.
What are the key properties of 2-amino-6-butylsulfanylheptan-1-ol?
2-amino-6-butylsulfanylheptan-1-ol has a molecular weight of 219.39 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-butylsulfanylheptan-1-ol is sourced from PubChem (CID 87404976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).