N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene

C12H21NS — CID 142809559

IUPACN-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene
SMILESC/C=N/C=C(SC)/C(C)=C/C.C=CC
InChIInChI=1S/C9H15NS.C3H6/c1-5-8(3)9(11-4)7-10-6-2;1-3-2/h5-7H,1-4H3;3H,1H2,2H3/b8-5+,9-7-,10-6+;
InChIKeyYWRNQJCJLULFEI-DYJRPBTHSA-N
MW211.37 g/mol
LogP4.44
Rot. Bonds3

About N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene

N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene (PubChem CID 142809559) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene.

Molecular Properties

Compound NameN-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene
PubChem CID142809559
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC NameN-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene
SMILESC/C=N/C=C(SC)/C(C)=C/C.C=CC
InChIInChI=1S/C9H15NS.C3H6/c1-5-8(3)9(11-4)7-10-6-2;1-3-2/h5-7H,1-4H3;3H,1H2,2H3/b8-5+,9-7-,10-6+;
InChIKeyYWRNQJCJLULFEI-DYJRPBTHSA-N
XLogP4.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate
CID 90687127
(2Z)-N-methyl-2-(2-methylidenethiophen-3-ylidene)ethanimine
CID 139297349
(E)-N-ethenyl-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]sulfanylbut-2-en-1-imine
CID 141955722
N-[(1Z,3E)-3-(methylsulfanylmethyl)penta-1,3-dienyl]methanimine
CID 142226066
ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
CID 142616343
5-Ethenyl-3,3-dimethyl-6-methylsulfanylazepine
CID 143288910
6-[(1Z)-2-methylbuta-1,3-dienyl]-2H-1,4-thiazine
CID 143838546
N-[(Z)-(2-methylidenethiophen-3-ylidene)methyl]ethanimine
CID 143899913
N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2-methylsulfanylbutan-1-imine
CID 145259339
N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine
CID 167219589
(2E,3Z)-2,3-bis(prop-2-enylidene)thiophene;ethane;N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 177001395
(2E,3Z)-2,3-bis(prop-2-enylidene)thiophene;ethane;(Z)-N-ethenylbut-2-en-1-imine
CID 177001419

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene?
The IUPAC name of N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene (CID 142809559) is N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene.
What is the SMILES notation for N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene?
The canonical SMILES for N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene is C/C=N/C=C(SC)/C(C)=C/C.C=CC.
What is the InChIKey of N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene?
The InChIKey is YWRNQJCJLULFEI-DYJRPBTHSA-N. The full InChI is InChI=1S/C9H15NS.C3H6/c1-5-8(3)9(11-4)7-10-6-2;1-3-2/h5-7H,1-4H3;3H,1H2,2H3/b8-5+,9-7-,10-6+;.
What are the key properties of N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene?
N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene has a molecular weight of 211.37 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene is sourced from PubChem (CID 142809559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).