4-(3-aminobutylsulfanyl)butan-2-amine

C8H20N2S — CID 21122767

IUPAC4-(3-aminobutylsulfanyl)butan-2-amine
SMILESCC(N)CCSCCC(C)N
InChIInChI=1S/C8H20N2S/c1-7(9)3-5-11-6-4-8(2)10/h7-8H,3-6,9-10H2,1-2H3
InChIKeyUDUKUNIOLOGFJJ-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.19
Rot. Bonds6

About 4-(3-aminobutylsulfanyl)butan-2-amine

4-(3-aminobutylsulfanyl)butan-2-amine (PubChem CID 21122767) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is 4-(3-aminobutylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name4-(3-aminobutylsulfanyl)butan-2-amine
PubChem CID21122767
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC Name4-(3-aminobutylsulfanyl)butan-2-amine
SMILESCC(N)CCSCCC(C)N
InChIInChI=1S/C8H20N2S/c1-7(9)3-5-11-6-4-8(2)10/h7-8H,3-6,9-10H2,1-2H3
InChIKeyUDUKUNIOLOGFJJ-UHFFFAOYSA-N
XLogP1.19
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 51.19
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-aminobutylsulfanyl)butan-2-amine?
The IUPAC name of 4-(3-aminobutylsulfanyl)butan-2-amine (CID 21122767) is 4-(3-aminobutylsulfanyl)butan-2-amine.
What is the SMILES notation for 4-(3-aminobutylsulfanyl)butan-2-amine?
The canonical SMILES for 4-(3-aminobutylsulfanyl)butan-2-amine is CC(N)CCSCCC(C)N.
What is the InChIKey of 4-(3-aminobutylsulfanyl)butan-2-amine?
The InChIKey is UDUKUNIOLOGFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S/c1-7(9)3-5-11-6-4-8(2)10/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of 4-(3-aminobutylsulfanyl)butan-2-amine?
4-(3-aminobutylsulfanyl)butan-2-amine has a molecular weight of 176.33 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutylsulfanyl)butan-2-amine is sourced from PubChem (CID 21122767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).