N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine

C10H17NS — CID 123644052

IUPACN-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine
SMILESC=C(/N=C/CC)C(C)=CSCC
InChIInChI=1S/C10H17NS/c1-5-7-11-10(4)9(3)8-12-6-2/h7-8H,4-6H2,1-3H3/b9-8?,11-7+
InChIKeyZVNZAJNOIACDOM-CADBOJOXSA-N
MW183.32 g/mol
LogP3.64
Rot. Bonds5

About N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine

N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine (PubChem CID 123644052) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine.

Molecular Properties

Compound NameN-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine
PubChem CID123644052
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC NameN-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine
SMILESC=C(/N=C/CC)C(C)=CSCC
InChIInChI=1S/C10H17NS/c1-5-7-11-10(4)9(3)8-12-6-2/h7-8H,4-6H2,1-3H3/b9-8?,11-7+
InChIKeyZVNZAJNOIACDOM-CADBOJOXSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine
CID 145259339
2-methyl-N-[(Z)-3-methyl-1-methylsulfanylbut-1-en-2-yl]propan-1-imine
CID 166948684

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine?
The IUPAC name of N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine (CID 123644052) is N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine.
What is the SMILES notation for N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine?
The canonical SMILES for N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine is C=C(/N=C/CC)C(C)=CSCC.
What is the InChIKey of N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine?
The InChIKey is ZVNZAJNOIACDOM-CADBOJOXSA-N. The full InChI is InChI=1S/C10H17NS/c1-5-7-11-10(4)9(3)8-12-6-2/h7-8H,4-6H2,1-3H3/b9-8?,11-7+.
What are the key properties of N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine?
N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine has a molecular weight of 183.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanyl-3-methylbuta-1,3-dien-2-yl)propan-1-imine is sourced from PubChem (CID 123644052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).