2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene

C8H8Cl2S — CID 143305957

IUPAC2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene
SMILESCSC1=C(Cl)C=CCC=C1Cl
InChIInChI=1S/C8H8Cl2S/c1-11-8-6(9)4-2-3-5-7(8)10/h2,4-5H,3H2,1H3
InChIKeyQFFJXNQIQFGTGW-UHFFFAOYSA-N
MW207.13 g/mol
LogP3.88
Rot. Bonds1

About 2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene

2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene (PubChem CID 143305957) has the molecular formula C8H8Cl2S and a molecular weight of 207.13 g/mol. Its IUPAC name is 2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene
PubChem CID143305957
Molecular FormulaC8H8Cl2S
Molecular Weight207.13 g/mol
Exact Mass205.97
IUPAC Name2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene
SMILESCSC1=C(Cl)C=CCC=C1Cl
InChIInChI=1S/C8H8Cl2S/c1-11-8-6(9)4-2-3-5-7(8)10/h2,4-5H,3H2,1H3
InChIKeyQFFJXNQIQFGTGW-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.13
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene?
The IUPAC name of 2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene (CID 143305957) is 2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene?
The canonical SMILES for 2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene is CSC1=C(Cl)C=CCC=C1Cl.
What is the InChIKey of 2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene?
The InChIKey is QFFJXNQIQFGTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2S/c1-11-8-6(9)4-2-3-5-7(8)10/h2,4-5H,3H2,1H3.
What are the key properties of 2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene?
2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene has a molecular weight of 207.13 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-methylsulfanylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143305957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).