4-(3-aminopropylsulfanyl)butan-1-amine

C7H18N2S — CID 14585885

IUPAC4-(3-aminopropylsulfanyl)butan-1-amine
SMILESNCCCCSCCCN
InChIInChI=1S/C7H18N2S/c8-4-1-2-6-10-7-3-5-9/h1-9H2
InChIKeyUHGRVODUKSZAKV-UHFFFAOYSA-N
MW162.30 g/mol
LogP0.81
Rot. Bonds7

About 4-(3-aminopropylsulfanyl)butan-1-amine

4-(3-aminopropylsulfanyl)butan-1-amine (PubChem CID 14585885) has the molecular formula C7H18N2S and a molecular weight of 162.30 g/mol. Its IUPAC name is 4-(3-aminopropylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-aminopropylsulfanyl)butan-1-amine
PubChem CID14585885
Molecular FormulaC7H18N2S
Molecular Weight162.30 g/mol
Exact Mass162.12
IUPAC Name4-(3-aminopropylsulfanyl)butan-1-amine
SMILESNCCCCSCCCN
InChIInChI=1S/C7H18N2S/c8-4-1-2-6-10-7-3-5-9/h1-9H2
InChIKeyUHGRVODUKSZAKV-UHFFFAOYSA-N
XLogP0.81
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 50.81
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 4-(3-aminopropylsulfanyl)butan-1-amine?
The IUPAC name of 4-(3-aminopropylsulfanyl)butan-1-amine (CID 14585885) is 4-(3-aminopropylsulfanyl)butan-1-amine.
What is the SMILES notation for 4-(3-aminopropylsulfanyl)butan-1-amine?
The canonical SMILES for 4-(3-aminopropylsulfanyl)butan-1-amine is NCCCCSCCCN.
What is the InChIKey of 4-(3-aminopropylsulfanyl)butan-1-amine?
The InChIKey is UHGRVODUKSZAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2S/c8-4-1-2-6-10-7-3-5-9/h1-9H2.
What are the key properties of 4-(3-aminopropylsulfanyl)butan-1-amine?
4-(3-aminopropylsulfanyl)butan-1-amine has a molecular weight of 162.30 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylsulfanyl)butan-1-amine is sourced from PubChem (CID 14585885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).