4-[2-(methylamino)ethylsulfanyl]butan-1-amine

C7H18N2S — CID 23422459

IUPAC4-[2-(methylamino)ethylsulfanyl]butan-1-amine
SMILESCNCCSCCCCN
InChIInChI=1S/C7H18N2S/c1-9-5-7-10-6-3-2-4-8/h9H,2-8H2,1H3
InChIKeyMWZUZMDGXWENPQ-UHFFFAOYSA-N
MW162.30 g/mol
LogP0.68
Rot. Bonds7

About 4-[2-(methylamino)ethylsulfanyl]butan-1-amine

4-[2-(methylamino)ethylsulfanyl]butan-1-amine (PubChem CID 23422459) has the molecular formula C7H18N2S and a molecular weight of 162.30 g/mol. Its IUPAC name is 4-[2-(methylamino)ethylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(methylamino)ethylsulfanyl]butan-1-amine
PubChem CID23422459
Molecular FormulaC7H18N2S
Molecular Weight162.30 g/mol
Exact Mass162.12
IUPAC Name4-[2-(methylamino)ethylsulfanyl]butan-1-amine
SMILESCNCCSCCCCN
InChIInChI=1S/C7H18N2S/c1-9-5-7-10-6-3-2-4-8/h9H,2-8H2,1H3
InChIKeyMWZUZMDGXWENPQ-UHFFFAOYSA-N
XLogP0.68
TPSA38.05 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 ≤ 50.68
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-[2-(methylamino)ethylsulfanyl]butan-1-amine?
The IUPAC name of 4-[2-(methylamino)ethylsulfanyl]butan-1-amine (CID 23422459) is 4-[2-(methylamino)ethylsulfanyl]butan-1-amine.
What is the SMILES notation for 4-[2-(methylamino)ethylsulfanyl]butan-1-amine?
The canonical SMILES for 4-[2-(methylamino)ethylsulfanyl]butan-1-amine is CNCCSCCCCN.
What is the InChIKey of 4-[2-(methylamino)ethylsulfanyl]butan-1-amine?
The InChIKey is MWZUZMDGXWENPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2S/c1-9-5-7-10-6-3-2-4-8/h9H,2-8H2,1H3.
What are the key properties of 4-[2-(methylamino)ethylsulfanyl]butan-1-amine?
4-[2-(methylamino)ethylsulfanyl]butan-1-amine has a molecular weight of 162.30 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethylsulfanyl]butan-1-amine is sourced from PubChem (CID 23422459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).