2-prop-2-enylsulfanylbutan-1-amine

C7H15NS — CID 130507946

IUPAC2-prop-2-enylsulfanylbutan-1-amine
SMILESC=CCSC(CC)CN
InChIInChI=1S/C7H15NS/c1-3-5-9-7(4-2)6-8/h3,7H,1,4-6,8H2,2H3
InChIKeyVVIBTCSYTCPEMR-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.64
Rot. Bonds5

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

2-prop-2-enylsulfanylbutan-1-amine (PubChem CID 130507946) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 2-prop-2-enylsulfanylbutan-1-amine.

Molecular Properties

Compound Name2-prop-2-enylsulfanylbutan-1-amine
PubChem CID130507946
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name2-prop-2-enylsulfanylbutan-1-amine
SMILESC=CCSC(CC)CN
InChIInChI=1S/C7H15NS/c1-3-5-9-7(4-2)6-8/h3,7H,1,4-6,8H2,2H3
InChIKeyVVIBTCSYTCPEMR-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 2-prop-2-enylsulfanylbutan-1-amine?
The IUPAC name of 2-prop-2-enylsulfanylbutan-1-amine (CID 130507946) is 2-prop-2-enylsulfanylbutan-1-amine.
What is the SMILES notation for 2-prop-2-enylsulfanylbutan-1-amine?
The canonical SMILES for 2-prop-2-enylsulfanylbutan-1-amine is C=CCSC(CC)CN.
What is the InChIKey of 2-prop-2-enylsulfanylbutan-1-amine?
The InChIKey is VVIBTCSYTCPEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-3-5-9-7(4-2)6-8/h3,7H,1,4-6,8H2,2H3.
What are the key properties of 2-prop-2-enylsulfanylbutan-1-amine?
2-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 2-prop-2-enylsulfanylbutan-1-amine is sourced from PubChem (CID 130507946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).