(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene

C13H20OS — CID 142084432

IUPAC(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene
SMILESC=C/C=C(\CC)OCC/C(C=C)=C/SC
InChIInChI=1S/C13H20OS/c1-5-8-13(7-3)14-10-9-12(6-2)11-15-4/h5-6,8,11H,1-2,7,9-10H2,3-4H3/b12-11+,13-8+
InChIKeyNJVAVXDJIAKRNN-FYXALXGLSA-N
MW224.37 g/mol
LogP4.31
Rot. Bonds8

About (3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene

(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene (PubChem CID 142084432) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is (3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene.

Molecular Properties

Compound Name(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene
PubChem CID142084432
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene
SMILESC=C/C=C(\CC)OCC/C(C=C)=C/SC
InChIInChI=1S/C13H20OS/c1-5-8-13(7-3)14-10-9-12(6-2)11-15-4/h5-6,8,11H,1-2,7,9-10H2,3-4H3/b12-11+,13-8+
InChIKeyNJVAVXDJIAKRNN-FYXALXGLSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol
CID 89307256
1-Ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
CID 90890230
5-Ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol
CID 91496081
5-(1-Butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene
CID 123377328
2,3-Dihydrothiepino[2,3-b]furan
CID 134491034
4-(2-ethoxyprop-2-enyl)-5-methylidene-2H-thiophene
CID 135172075
2-Cyclohexa-1,3-dien-1-yloxy-3-methyl-2,3-dihydrothiophene
CID 141777529
(2Z,3Z)-3-(methylsulfanylmethylidene)-2-propylideneoxolane
CID 142123041
2-Ethoxycyclohexa-2,4-diene-1-thiol
CID 143497837
(Z,2R)-2-cyclohexa-1,5-dien-1-yl-3-ethoxypent-3-ene-1-thiol
CID 144599318
(1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol
CID 144839159
4-[(E)-4-methylhex-3-en-3-yl]oxypent-1-ene-3-thiol
CID 141781001

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene?
The IUPAC name of (3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene (CID 142084432) is (3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene.
What is the SMILES notation for (3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene?
The canonical SMILES for (3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene is C=C/C=C(\CC)OCC/C(C=C)=C/SC.
What is the InChIKey of (3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene?
The InChIKey is NJVAVXDJIAKRNN-FYXALXGLSA-N. The full InChI is InChI=1S/C13H20OS/c1-5-8-13(7-3)14-10-9-12(6-2)11-15-4/h5-6,8,11H,1-2,7,9-10H2,3-4H3/b12-11+,13-8+.
What are the key properties of (3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene?
(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene has a molecular weight of 224.37 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene is sourced from PubChem (CID 142084432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).