2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene

C8H10Cl2OS — CID 122642778

IUPAC2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene
SMILESCS(=O)CC1=CC(Cl)CC=C1Cl
InChIInChI=1S/C8H10Cl2OS/c1-12(11)5-6-4-7(9)2-3-8(6)10/h3-4,7H,2,5H2,1H3
InChIKeyZPOFEAAGSLZMBV-UHFFFAOYSA-N
MW225.14 g/mol
LogP2.43
Rot. Bonds2

About 2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene

2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene (PubChem CID 122642778) has the molecular formula C8H10Cl2OS and a molecular weight of 225.14 g/mol. Its IUPAC name is 2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene
PubChem CID122642778
Molecular FormulaC8H10Cl2OS
Molecular Weight225.14 g/mol
Exact Mass223.98
IUPAC Name2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene
SMILESCS(=O)CC1=CC(Cl)CC=C1Cl
InChIInChI=1S/C8H10Cl2OS/c1-12(11)5-6-4-7(9)2-3-8(6)10/h3-4,7H,2,5H2,1H3
InChIKeyZPOFEAAGSLZMBV-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.14
LogP ≤ 52.43
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 2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene (CID 122642778) is 2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene is CS(=O)CC1=CC(Cl)CC=C1Cl.
What is the InChIKey of 2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene?
The InChIKey is ZPOFEAAGSLZMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2OS/c1-12(11)5-6-4-7(9)2-3-8(6)10/h3-4,7H,2,5H2,1H3.
What are the key properties of 2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene?
2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene has a molecular weight of 225.14 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(methylsulfinylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 122642778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).