ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol

C11H17NS — CID 143237245

IUPACethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C(C=C)\C(=C/S)N=C.CC
InChIInChI=1S/C9H11NS.C2H6/c1-4-6-8(5-2)9(7-11)10-3;1-2/h4-7,11H,1-3H2;1-2H3/b8-6-,9-7+;
InChIKeyGOQIUHJMWXRBME-JYWQNNPFSA-N
MW195.33 g/mol
LogP3.78
Rot. Bonds4

About ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol

ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol (PubChem CID 143237245) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol.

Molecular Properties

Compound Nameethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
PubChem CID143237245
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Nameethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C(C=C)\C(=C/S)N=C.CC
InChIInChI=1S/C9H11NS.C2H6/c1-4-6-8(5-2)9(7-11)10-3;1-2/h4-7,11H,1-3H2;1-2H3/b8-6-,9-7+;
InChIKeyGOQIUHJMWXRBME-JYWQNNPFSA-N
XLogP3.78
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate
CID 123168665
4-Hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole
CID 123183735
(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
CID 129041776
ethane;(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol
CID 142140943
ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol
CID 143660703
methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine
CID 144525685
(1Z,3E)-3-ethylidene-2-(methylideneamino)hepta-1,6-diene-1-thiol
CID 155053631
(2Z,4E,7Z)-3-ethenyl-1,6,6-trimethyl-4-(methylideneamino)cycloocta-2,4,7-triene-1-thiol
CID 142140944
(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
CID 143237246
(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol
CID 143660704

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
The IUPAC name of ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol (CID 143237245) is ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol.
What is the SMILES notation for ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
The canonical SMILES for ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol is C=C/C=C(C=C)\C(=C/S)N=C.CC.
What is the InChIKey of ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
The InChIKey is GOQIUHJMWXRBME-JYWQNNPFSA-N. The full InChI is InChI=1S/C9H11NS.C2H6/c1-4-6-8(5-2)9(7-11)10-3;1-2/h4-7,11H,1-3H2;1-2H3/b8-6-,9-7+;.
What are the key properties of ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol?
ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol has a molecular weight of 195.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol is sourced from PubChem (CID 143237245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).