2-chloro-5-methylsulfanylcyclohexa-1,3-diene

C7H9ClS — CID 123390274

IUPAC2-chloro-5-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1C=CC(Cl)=CC1
InChIInChI=1S/C7H9ClS/c1-9-7-4-2-6(8)3-5-7/h2-4,7H,5H2,1H3
InChIKeyPUQKZUPTUTXLSH-UHFFFAOYSA-N
MW160.67 g/mol
LogP2.80
Rot. Bonds1

About 2-chloro-5-methylsulfanylcyclohexa-1,3-diene

2-chloro-5-methylsulfanylcyclohexa-1,3-diene (PubChem CID 123390274) has the molecular formula C7H9ClS and a molecular weight of 160.67 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-5-methylsulfanylcyclohexa-1,3-diene
PubChem CID123390274
Molecular FormulaC7H9ClS
Molecular Weight160.67 g/mol
Exact Mass160.01
IUPAC Name2-chloro-5-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1C=CC(Cl)=CC1
InChIInChI=1S/C7H9ClS/c1-9-7-4-2-6(8)3-5-7/h2-4,7H,5H2,1H3
InChIKeyPUQKZUPTUTXLSH-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.67
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 2-chloro-5-methylsulfanylcyclohexa-1,3-diene (CID 123390274) is 2-chloro-5-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-5-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-5-methylsulfanylcyclohexa-1,3-diene is CSC1C=CC(Cl)=CC1.
What is the InChIKey of 2-chloro-5-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is PUQKZUPTUTXLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClS/c1-9-7-4-2-6(8)3-5-7/h2-4,7H,5H2,1H3.
What are the key properties of 2-chloro-5-methylsulfanylcyclohexa-1,3-diene?
2-chloro-5-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 160.67 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 123390274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).