4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine

C9H17NS — CID 143869359

IUPAC4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine
SMILESCC/C=C\SCC/C(C)=N/C
InChIInChI=1S/C9H17NS/c1-4-5-7-11-8-6-9(2)10-3/h5,7H,4,6,8H2,1-3H3/b7-5-,10-9+
InChIKeyQICUASSEORVOSM-ROBNAOGRSA-N
MW171.31 g/mol
LogP3.12
Rot. Bonds5

About 4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine

4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine (PubChem CID 143869359) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine.

Molecular Properties

Compound Name4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine
PubChem CID143869359
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine
SMILESCC/C=C\SCC/C(C)=N/C
InChIInChI=1S/C9H17NS/c1-4-5-7-11-8-6-9(2)10-3/h5,7H,4,6,8H2,1-3H3/b7-5-,10-9+
InChIKeyQICUASSEORVOSM-ROBNAOGRSA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
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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Related Compounds

methyl N-methylbut-3-enimidothioate
CID 91074924
1,1-dimethyl-N-propyl-2,3-dihydrothiopyran-4-imine
CID 123231255
[(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate
CID 134353732
3-But-3-enyliminobutane-2-thiol
CID 169901987
N-methyl-2,3-dihydrothiopyran-4-imine
CID 173505818

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine?
The IUPAC name of 4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine (CID 143869359) is 4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine.
What is the SMILES notation for 4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine?
The canonical SMILES for 4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine is CC/C=C\SCC/C(C)=N/C.
What is the InChIKey of 4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine?
The InChIKey is QICUASSEORVOSM-ROBNAOGRSA-N. The full InChI is InChI=1S/C9H17NS/c1-4-5-7-11-8-6-9(2)10-3/h5,7H,4,6,8H2,1-3H3/b7-5-,10-9+.
What are the key properties of 4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine?
4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine has a molecular weight of 171.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-but-1-enyl]sulfanyl-N-methylbutan-2-imine is sourced from PubChem (CID 143869359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).