5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene

C12H13ClS — CID 118592560

IUPAC5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene
SMILESClC1C=CC(SC2=CC=CCC2)=CC1
InChIInChI=1S/C12H13ClS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-2,4,6,8-10H,3,5,7H2
InChIKeyPEXZYYHFYHDJBF-UHFFFAOYSA-N
MW224.76 g/mol
LogP4.40
Rot. Bonds2

About 5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene

5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene (PubChem CID 118592560) has the molecular formula C12H13ClS and a molecular weight of 224.76 g/mol. Its IUPAC name is 5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene
PubChem CID118592560
Molecular FormulaC12H13ClS
Molecular Weight224.76 g/mol
Exact Mass224.04
IUPAC Name5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene
SMILESClC1C=CC(SC2=CC=CCC2)=CC1
InChIInChI=1S/C12H13ClS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-2,4,6,8-10H,3,5,7H2
InChIKeyPEXZYYHFYHDJBF-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.76
LogP ≤ 54.40
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 5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene (CID 118592560) is 5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene is ClC1C=CC(SC2=CC=CCC2)=CC1.
What is the InChIKey of 5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene?
The InChIKey is PEXZYYHFYHDJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-2,4,6,8-10H,3,5,7H2.
What are the key properties of 5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene?
5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene has a molecular weight of 224.76 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 118592560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).