4-methylsulfanylbutan-1-imine

C5H11NS — CID 88877345

IUPAC4-methylsulfanylbutan-1-imine
SMILES[H]/N=C/CCCSC
InChIInChI=1S/C5H11NS/c1-7-5-3-2-4-6/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyDBASTYDTEOQMQN-GQCTYLIASA-N
MW117.22 g/mol
LogP1.78
Rot. Bonds4

About 4-methylsulfanylbutan-1-imine

4-methylsulfanylbutan-1-imine (PubChem CID 88877345) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 4-methylsulfanylbutan-1-imine.

Molecular Properties

Compound Name4-methylsulfanylbutan-1-imine
PubChem CID88877345
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name4-methylsulfanylbutan-1-imine
SMILES[H]/N=C/CCCSC
InChIInChI=1S/C5H11NS/c1-7-5-3-2-4-6/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyDBASTYDTEOQMQN-GQCTYLIASA-N
XLogP1.78
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbutan-1-imine?
The IUPAC name of 4-methylsulfanylbutan-1-imine (CID 88877345) is 4-methylsulfanylbutan-1-imine.
What is the SMILES notation for 4-methylsulfanylbutan-1-imine?
The canonical SMILES for 4-methylsulfanylbutan-1-imine is [H]/N=C/CCCSC.
What is the InChIKey of 4-methylsulfanylbutan-1-imine?
The InChIKey is DBASTYDTEOQMQN-GQCTYLIASA-N. The full InChI is InChI=1S/C5H11NS/c1-7-5-3-2-4-6/h4,6H,2-3,5H2,1H3/b6-4+.
What are the key properties of 4-methylsulfanylbutan-1-imine?
4-methylsulfanylbutan-1-imine has a molecular weight of 117.22 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbutan-1-imine is sourced from PubChem (CID 88877345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).