(3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene

C8H10Cl2S — CID 142185327

IUPAC(3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene
SMILESC=C/C(Cl)=C(/CSC)C(=C)Cl
InChIInChI=1S/C8H10Cl2S/c1-4-8(10)7(5-11-3)6(2)9/h4H,1-2,5H2,3H3/b8-7+
InChIKeyBHBSINSXVMIEGP-BQYQJAHWSA-N
MW209.14 g/mol
LogP3.78
Rot. Bonds4

About (3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene

(3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene (PubChem CID 142185327) has the molecular formula C8H10Cl2S and a molecular weight of 209.14 g/mol. Its IUPAC name is (3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene
PubChem CID142185327
Molecular FormulaC8H10Cl2S
Molecular Weight209.14 g/mol
Exact Mass207.99
IUPAC Name(3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene
SMILESC=C/C(Cl)=C(/CSC)C(=C)Cl
InChIInChI=1S/C8H10Cl2S/c1-4-8(10)7(5-11-3)6(2)9/h4H,1-2,5H2,3H3/b8-7+
InChIKeyBHBSINSXVMIEGP-BQYQJAHWSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 53.78
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

(3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene
CID 142221692
(3Z)-4-chloro-2-fluoro-3-(propylsulfanylmethyl)hexa-1,3,5-triene
CID 142939621
6-Chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123985485
(2Z,4Z)-5-chloro-4-(ethylsulfanylmethyl)hepta-2,4-diene
CID 142222638
(3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
CID 143403085
(3Z)-2-chloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene;ethane
CID 144115205
(3Z)-2-chloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene
CID 144115206

Frequently Asked Questions

What is the IUPAC name of (3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene?
The IUPAC name of (3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene (CID 142185327) is (3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene?
The canonical SMILES for (3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene is C=C/C(Cl)=C(/CSC)C(=C)Cl.
What is the InChIKey of (3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene?
The InChIKey is BHBSINSXVMIEGP-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H10Cl2S/c1-4-8(10)7(5-11-3)6(2)9/h4H,1-2,5H2,3H3/b8-7+.
What are the key properties of (3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene?
(3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene has a molecular weight of 209.14 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene is sourced from PubChem (CID 142185327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).