1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene

C8H10Cl2S — CID 19905838

IUPAC1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene
SMILESCCSC1(Cl)CC=CC=C1Cl
InChIInChI=1S/C8H10Cl2S/c1-2-11-8(10)6-4-3-5-7(8)9/h3-5H,2,6H2,1H3
InChIKeyWCNBDSGSOIBMLL-UHFFFAOYSA-N
MW209.14 g/mol
LogP3.76
Rot. Bonds2

About 1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene

1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene (PubChem CID 19905838) has the molecular formula C8H10Cl2S and a molecular weight of 209.14 g/mol. Its IUPAC name is 1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene
PubChem CID19905838
Molecular FormulaC8H10Cl2S
Molecular Weight209.14 g/mol
Exact Mass207.99
IUPAC Name1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene
SMILESCCSC1(Cl)CC=CC=C1Cl
InChIInChI=1S/C8H10Cl2S/c1-2-11-8(10)6-4-3-5-7(8)9/h3-5H,2,6H2,1H3
InChIKeyWCNBDSGSOIBMLL-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene (CID 19905838) is 1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene is CCSC1(Cl)CC=CC=C1Cl.
What is the InChIKey of 1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene?
The InChIKey is WCNBDSGSOIBMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2S/c1-2-11-8(10)6-4-3-5-7(8)9/h3-5H,2,6H2,1H3.
What are the key properties of 1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene?
1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene has a molecular weight of 209.14 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichloro-6-ethylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 19905838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).