ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine

C11H19NS — CID 142616343

IUPACethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
SMILESC=C/C=C(C)/C(=C/N=C)SC.CC
InChIInChI=1S/C9H13NS.C2H6/c1-5-6-8(2)9(11-4)7-10-3;1-2/h5-7H,1,3H2,2,4H3;1-2H3/b8-6+,9-7-;
InChIKeyDJZXLMGMDAKIBM-ULCBHPGJSA-N
MW197.35 g/mol
LogP4.05
Rot. Bonds4

About ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine

ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine (PubChem CID 142616343) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine.

Molecular Properties

Compound Nameethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
PubChem CID142616343
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Nameethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
SMILESC=C/C=C(C)/C(=C/N=C)SC.CC
InChIInChI=1S/C9H13NS.C2H6/c1-5-6-8(2)9(11-4)7-10-3;1-2/h5-7H,1,3H2,2,4H3;1-2H3/b8-6+,9-7-;
InChIKeyDJZXLMGMDAKIBM-ULCBHPGJSA-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'}

Analyze ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine with MolForge

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Related Compounds

N-[(1Z,3E)-3-(methylsulfanylmethyl)penta-1,3-dienyl]methanimine
CID 142226066
N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine;prop-1-ene
CID 142809559
(Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol
CID 143076305
(3Z)-3-methylhexa-1,3,5-triene;N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine
CID 143164245
ethane;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
CID 143768531
N-[(Z)-2-[(2E,4Z)-4-ethenyl-6-methylidenenona-2,4-dienyl]sulfanylethenyl]methanimine
CID 166922295
N-[(Z)-[(2E)-2-ethylidene-4-methylthiophen-3-ylidene]methyl]methanimine
CID 167097740
N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
CID 142616344
N-[(1Z,3E)-3-methyl-2-methylsulfanylpenta-1,3-dienyl]ethanimine
CID 142809560

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine?
The IUPAC name of ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine (CID 142616343) is ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine.
What is the SMILES notation for ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine?
The canonical SMILES for ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine is C=C/C=C(C)/C(=C/N=C)SC.CC.
What is the InChIKey of ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine?
The InChIKey is DJZXLMGMDAKIBM-ULCBHPGJSA-N. The full InChI is InChI=1S/C9H13NS.C2H6/c1-5-6-8(2)9(11-4)7-10-3;1-2/h5-7H,1,3H2,2,4H3;1-2H3/b8-6+,9-7-;.
What are the key properties of ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine?
ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]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-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine is sourced from PubChem (CID 142616343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).