(3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene

C9H14S — CID 142979697

IUPAC(3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CSCC
InChIInChI=1S/C9H14S/c1-4-7-9(5-2)8-10-6-3/h4-5,7H,1-2,6,8H2,3H3/b9-7+
InChIKeyTYVCJPZBVUQSFD-VQHVLOKHSA-N
MW154.28 g/mol
LogP3.04
Rot. Bonds5

About (3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene

(3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene (PubChem CID 142979697) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is (3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene
PubChem CID142979697
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name(3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CSCC
InChIInChI=1S/C9H14S/c1-4-7-9(5-2)8-10-6-3/h4-5,7H,1-2,6,8H2,3H3/b9-7+
InChIKeyTYVCJPZBVUQSFD-VQHVLOKHSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 18974596
Methylcyclopenta[b]thiophene
CID 21095561
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CID 123406958
3-Fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 139457690
(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene
CID 143267537
(3E)-4-fluoro-3-methyl-2-methylsulfanylhexa-1,3,5-triene
CID 144403115
(E)-1-fluoro-2-methyl-1-[(2E)-penta-2,4-dienyl]sulfanylbut-1-ene
CID 162749753
(3Z)-3-[(2E)-2-fluoro-3-methylpenta-2,4-dienylidene]-5-methylthiophene
CID 163415117
Ethylfurfuryl sulfide
CID 528326
Vyfznrobjzgodz-uhfffaoysa-
CID 15026669
Iwpprlrlwqnteo-uhfffaoysa-
CID 15026670
(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115306

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene?
The IUPAC name of (3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene (CID 142979697) is (3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene?
The canonical SMILES for (3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene is C=C/C=C(\C=C)CSCC.
What is the InChIKey of (3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene?
The InChIKey is TYVCJPZBVUQSFD-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H14S/c1-4-7-9(5-2)8-10-6-3/h4-5,7H,1-2,6,8H2,3H3/b9-7+.
What are the key properties of (3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene?
(3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene has a molecular weight of 154.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene is sourced from PubChem (CID 142979697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).