3-prop-2-enylsulfanylbutan-1-amine

C7H15NS — CID 58684943

IUPAC3-prop-2-enylsulfanylbutan-1-amine
SMILESC=CCSC(C)CCN
InChIInChI=1S/C7H15NS/c1-3-6-9-7(2)4-5-8/h3,7H,1,4-6,8H2,2H3
InChIKeyGTCDWMRDNDZHHT-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.64
Rot. Bonds5

About 3-prop-2-enylsulfanylbutan-1-amine

3-prop-2-enylsulfanylbutan-1-amine (PubChem CID 58684943) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 3-prop-2-enylsulfanylbutan-1-amine.

Molecular Properties

Compound Name3-prop-2-enylsulfanylbutan-1-amine
PubChem CID58684943
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name3-prop-2-enylsulfanylbutan-1-amine
SMILESC=CCSC(C)CCN
InChIInChI=1S/C7H15NS/c1-3-6-9-7(2)4-5-8/h3,7H,1,4-6,8H2,2H3
InChIKeyGTCDWMRDNDZHHT-UHFFFAOYSA-N
XLogP1.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfanylbutan-1-amine?
The IUPAC name of 3-prop-2-enylsulfanylbutan-1-amine (CID 58684943) is 3-prop-2-enylsulfanylbutan-1-amine.
What is the SMILES notation for 3-prop-2-enylsulfanylbutan-1-amine?
The canonical SMILES for 3-prop-2-enylsulfanylbutan-1-amine is C=CCSC(C)CCN.
What is the InChIKey of 3-prop-2-enylsulfanylbutan-1-amine?
The InChIKey is GTCDWMRDNDZHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-3-6-9-7(2)4-5-8/h3,7H,1,4-6,8H2,2H3.
What are the key properties of 3-prop-2-enylsulfanylbutan-1-amine?
3-prop-2-enylsulfanylbutan-1-amine has a molecular weight of 145.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanylbutan-1-amine is sourced from PubChem (CID 58684943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).