(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol

C12H17NS — CID 129041776

IUPAC(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
SMILESC=N/C(C)=C\C(=C/C)\C=C\C(C)=C/S
InChIInChI=1S/C12H17NS/c1-5-12(8-11(3)13-4)7-6-10(2)9-14/h5-9,14H,4H2,1-3H3/b7-6+,10-9-,11-8-,12-5-
InChIKeyMLBOUNXYUPVCGI-SBARDMPISA-N
MW207.34 g/mol
LogP3.93
Rot. Bonds4

About (1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol

(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol (PubChem CID 129041776) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is (1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol.

Molecular Properties

Compound Name(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
PubChem CID129041776
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
SMILESC=N/C(C)=C\C(=C/C)\C=C\C(C)=C/S
InChIInChI=1S/C12H17NS/c1-5-12(8-11(3)13-4)7-6-10(2)9-14/h5-9,14H,4H2,1-3H3/b7-6+,10-9-,11-8-,12-5-
InChIKeyMLBOUNXYUPVCGI-SBARDMPISA-N
XLogP3.93
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol?
The IUPAC name of (1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol (CID 129041776) is (1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol.
What is the SMILES notation for (1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol?
The canonical SMILES for (1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol is C=N/C(C)=C\C(=C/C)\C=C\C(C)=C/S.
What is the InChIKey of (1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol?
The InChIKey is MLBOUNXYUPVCGI-SBARDMPISA-N. The full InChI is InChI=1S/C12H17NS/c1-5-12(8-11(3)13-4)7-6-10(2)9-14/h5-9,14H,4H2,1-3H3/b7-6+,10-9-,11-8-,12-5-.
What are the key properties of (1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol?
(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol has a molecular weight of 207.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol is sourced from PubChem (CID 129041776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).