N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine

C9H19NS — CID 107899255

IUPACN-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine
SMILESC/C=C/CNC(C)CCSC
InChIInChI=1S/C9H19NS/c1-4-5-7-10-9(2)6-8-11-3/h4-5,9-10H,6-8H2,1-3H3/b5-4+
InChIKeyXSKABIMNOUYBER-SNAWJCMRSA-N
MW173.33 g/mol
LogP2.29
Rot. Bonds6

About N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine

N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine (PubChem CID 107899255) has the molecular formula C9H19NS and a molecular weight of 173.33 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine
PubChem CID107899255
Molecular FormulaC9H19NS
Molecular Weight173.33 g/mol
Exact Mass173.12
IUPAC NameN-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine
SMILESC/C=C/CNC(C)CCSC
InChIInChI=1S/C9H19NS/c1-4-5-7-10-9(2)6-8-11-3/h4-5,9-10H,6-8H2,1-3H3/b5-4+
InChIKeyXSKABIMNOUYBER-SNAWJCMRSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.33
LogP ≤ 52.29
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 N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine (CID 107899255) is N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine is C/C=C/CNC(C)CCSC.
What is the InChIKey of N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is XSKABIMNOUYBER-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H19NS/c1-4-5-7-10-9(2)6-8-11-3/h4-5,9-10H,6-8H2,1-3H3/b5-4+.
What are the key properties of N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine?
N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 173.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 107899255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).