(1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene

C8H10Cl2S — CID 142185313

IUPAC(1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene
SMILESCS/C(C)=C/C=C(Cl)\C=C\Cl
InChIInChI=1S/C8H10Cl2S/c1-7(11-2)3-4-8(10)5-6-9/h3-6H,1-2H3/b6-5+,7-3+,8-4+
InChIKeyGRMSPERZSHNVHP-PTKURJLQSA-N
MW209.14 g/mol
LogP4.13
Rot. Bonds3

About (1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene

(1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene (PubChem CID 142185313) has the molecular formula C8H10Cl2S and a molecular weight of 209.14 g/mol. Its IUPAC name is (1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene
PubChem CID142185313
Molecular FormulaC8H10Cl2S
Molecular Weight209.14 g/mol
Exact Mass207.99
IUPAC Name(1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene
SMILESCS/C(C)=C/C=C(Cl)\C=C\Cl
InChIInChI=1S/C8H10Cl2S/c1-7(11-2)3-4-8(10)5-6-9/h3-6H,1-2H3/b6-5+,7-3+,8-4+
InChIKeyGRMSPERZSHNVHP-PTKURJLQSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of (1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene (CID 142185313) is (1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene is CS/C(C)=C/C=C(Cl)\C=C\Cl.
What is the InChIKey of (1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene?
The InChIKey is GRMSPERZSHNVHP-PTKURJLQSA-N. The full InChI is InChI=1S/C8H10Cl2S/c1-7(11-2)3-4-8(10)5-6-9/h3-6H,1-2H3/b6-5+,7-3+,8-4+.
What are the key properties of (1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene?
(1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene has a molecular weight of 209.14 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E)-1,3-dichloro-6-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 142185313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).