3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine

C8H15NS — CID 139436621

IUPAC3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine
SMILESCS/C=C\N=C\CC(C)C
InChIInChI=1S/C8H15NS/c1-8(2)4-5-9-6-7-10-3/h5-8H,4H2,1-3H3/b7-6-,9-5+
InChIKeyBNOKDSQCSVGAKY-QRLJIZSYSA-N
MW157.28 g/mol
LogP2.94
Rot. Bonds4

About 3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine

3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine (PubChem CID 139436621) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine.

Molecular Properties

Compound Name3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine
PubChem CID139436621
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine
SMILESCS/C=C\N=C\CC(C)C
InChIInChI=1S/C8H15NS/c1-8(2)4-5-9-6-7-10-3/h5-8H,4H2,1-3H3/b7-6-,9-5+
InChIKeyBNOKDSQCSVGAKY-QRLJIZSYSA-N
XLogP2.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine?
The IUPAC name of 3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine (CID 139436621) is 3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine.
What is the SMILES notation for 3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine?
The canonical SMILES for 3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine is CS/C=C\N=C\CC(C)C.
What is the InChIKey of 3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine?
The InChIKey is BNOKDSQCSVGAKY-QRLJIZSYSA-N. The full InChI is InChI=1S/C8H15NS/c1-8(2)4-5-9-6-7-10-3/h5-8H,4H2,1-3H3/b7-6-,9-5+.
What are the key properties of 3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine?
3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine has a molecular weight of 157.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-2-methylsulfanylethenyl]butan-1-imine is sourced from PubChem (CID 139436621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).