1-(4-aminobut-2-enylsulfanyl)butan-2-amine

C8H18N2S — CID 77135410

IUPAC1-(4-aminobut-2-enylsulfanyl)butan-2-amine
SMILESCCC(N)CSCC=CCN
InChIInChI=1S/C8H18N2S/c1-2-8(10)7-11-6-4-3-5-9/h3-4,8H,2,5-7,9-10H2,1H3
InChIKeyWWRHMPCINIJOMA-UHFFFAOYSA-N
MW174.31 g/mol
LogP0.97
Rot. Bonds6

About 1-(4-aminobut-2-enylsulfanyl)butan-2-amine

1-(4-aminobut-2-enylsulfanyl)butan-2-amine (PubChem CID 77135410) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 1-(4-aminobut-2-enylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-aminobut-2-enylsulfanyl)butan-2-amine
PubChem CID77135410
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name1-(4-aminobut-2-enylsulfanyl)butan-2-amine
SMILESCCC(N)CSCC=CCN
InChIInChI=1S/C8H18N2S/c1-2-8(10)7-11-6-4-3-5-9/h3-4,8H,2,5-7,9-10H2,1H3
InChIKeyWWRHMPCINIJOMA-UHFFFAOYSA-N
XLogP0.97
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobut-2-enylsulfanyl)butan-2-amine?
The IUPAC name of 1-(4-aminobut-2-enylsulfanyl)butan-2-amine (CID 77135410) is 1-(4-aminobut-2-enylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(4-aminobut-2-enylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(4-aminobut-2-enylsulfanyl)butan-2-amine is CCC(N)CSCC=CCN.
What is the InChIKey of 1-(4-aminobut-2-enylsulfanyl)butan-2-amine?
The InChIKey is WWRHMPCINIJOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-2-8(10)7-11-6-4-3-5-9/h3-4,8H,2,5-7,9-10H2,1H3.
What are the key properties of 1-(4-aminobut-2-enylsulfanyl)butan-2-amine?
1-(4-aminobut-2-enylsulfanyl)butan-2-amine has a molecular weight of 174.31 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobut-2-enylsulfanyl)butan-2-amine is sourced from PubChem (CID 77135410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).