ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine

C11H19NS — CID 143768531

IUPACethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\SC)C(=C)C.CC
InChIInChI=1S/C9H13NS.C2H6/c1-6-8(10-4)9(11-5)7(2)3;1-2/h6H,1-2,4H2,3,5H3;1-2H3/b9-8+;
InChIKeyZKPIERSECBQGGX-HRNDJLQDSA-N
MW197.35 g/mol
LogP4.05
Rot. Bonds4

About ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine

ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine (PubChem CID 143768531) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
PubChem CID143768531
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Nameethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\SC)C(=C)C.CC
InChIInChI=1S/C9H13NS.C2H6/c1-6-8(10-4)9(11-5)7(2)3;1-2/h6H,1-2,4H2,3,5H3;1-2H3/b9-8+;
InChIKeyZKPIERSECBQGGX-HRNDJLQDSA-N
XLogP4.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 54.05
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

(5Z,7Z)-7-methyl-4-methylidene-9H-1,3-thiazonine
CID 89832477
(5Z,7Z)-6,7-dimethyl-4-methylidene-9H-1,3-thiazonine
CID 89891585
4-(2-Methylhex-4-en-3-ylidene)-5-propan-2-ylidene-1,3-thiazole
CID 91027427
methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate
CID 123168665
4-Ethylidene-5-(2-methylprop-2-enylidene)-1,3-thiazole
CID 124006924
(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
CID 129041776
2,10-Dimethyl-7-thia-9-azabicyclo[4.3.1]deca-1(10),2,4,8-tetraene
CID 132058500
4,10-Dimethyl-7-thia-9-azabicyclo[4.3.1]deca-1(10),2,4,8-tetraene
CID 132058502
N-[(3Z,5E)-2-methyl-6-methylsulfanylhepta-3,5-dien-3-yl]methanimine
CID 137384360
N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine
CID 139387044
(4E)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1,3-thiazole
CID 141864711
ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
CID 142616343

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The IUPAC name of ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine (CID 143768531) is ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine.
What is the SMILES notation for ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The canonical SMILES for ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine is C=C/C(N=C)=C(\SC)C(=C)C.CC.
What is the InChIKey of ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The InChIKey is ZKPIERSECBQGGX-HRNDJLQDSA-N. The full InChI is InChI=1S/C9H13NS.C2H6/c1-6-8(10-4)9(11-5)7(2)3;1-2/h6H,1-2,4H2,3,5H3;1-2H3/b9-8+;.
What are the key properties of ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine has a molecular weight of 197.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine is sourced from PubChem (CID 143768531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).