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

C8H12S — CID 143161881

IUPAC(3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CSC
InChIInChI=1S/C8H12S/c1-4-6-8(5-2)7-9-3/h4-6H,1-2,7H2,3H3/b8-6+
InChIKeyWCRHYNMLUYKMOE-SOFGYWHQSA-N
MW140.25 g/mol
LogP2.65
Rot. Bonds4

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

(3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene (PubChem CID 143161881) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is (3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene
PubChem CID143161881
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name(3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CSC
InChIInChI=1S/C8H12S/c1-4-6-8(5-2)7-9-3/h4-6H,1-2,7H2,3H3/b8-6+
InChIKeyWCRHYNMLUYKMOE-SOFGYWHQSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.65
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

(1Z)-1-(Ethylthio)-3-methyl-1,3-butadiene
CID 13115305
1,3-Butadiene, 1-(ethylthio)-3-methyl-
CID 5369202
(1Z)-1-tert-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115309
1-Ethylthio-3-methyl-1,3-butadiene
CID 567276
4-methyl-2H-thiopyran
CID 18974596
Isoprenyl thioether
CID 129653619
dimethyl-2H-thiopyran
CID 129890696
4-Fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123406958
(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
Ethylfurfuryl sulfide
CID 528326
Vyfznrobjzgodz-uhfffaoysa-
CID 15026669

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene?
The IUPAC name of (3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene (CID 143161881) is (3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene?
The canonical SMILES for (3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene is C=C/C=C(\C=C)CSC.
What is the InChIKey of (3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene?
The InChIKey is WCRHYNMLUYKMOE-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H12S/c1-4-6-8(5-2)7-9-3/h4-6H,1-2,7H2,3H3/b8-6+.
What are the key properties of (3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene?
(3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene has a molecular weight of 140.25 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene is sourced from PubChem (CID 143161881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).