1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene

C9H12Cl2S — CID 70956849

IUPAC1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene
SMILESCCSC1(C)C=C(Cl)C=C(Cl)C1
InChIInChI=1S/C9H12Cl2S/c1-3-12-9(2)5-7(10)4-8(11)6-9/h4-5H,3,6H2,1-2H3
InChIKeyCZTNBSIWYBSCER-UHFFFAOYSA-N
MW223.17 g/mol
LogP4.15
Rot. Bonds2

About 1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene

1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene (PubChem CID 70956849) has the molecular formula C9H12Cl2S and a molecular weight of 223.17 g/mol. Its IUPAC name is 1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene
PubChem CID70956849
Molecular FormulaC9H12Cl2S
Molecular Weight223.17 g/mol
Exact Mass222.00
IUPAC Name1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene
SMILESCCSC1(C)C=C(Cl)C=C(Cl)C1
InChIInChI=1S/C9H12Cl2S/c1-3-12-9(2)5-7(10)4-8(11)6-9/h4-5H,3,6H2,1-2H3
InChIKeyCZTNBSIWYBSCER-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene?
The IUPAC name of 1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene (CID 70956849) is 1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene is CCSC1(C)C=C(Cl)C=C(Cl)C1.
What is the InChIKey of 1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene?
The InChIKey is CZTNBSIWYBSCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2S/c1-3-12-9(2)5-7(10)4-8(11)6-9/h4-5H,3,6H2,1-2H3.
What are the key properties of 1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene?
1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene has a molecular weight of 223.17 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 70956849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).