2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride

C8H9ClO2S2 — CID 87397004

IUPAC2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCC1=C(S(=O)(=O)Cl)C=CC(C)C1=S
InChIInChI=1S/C8H9ClO2S2/c1-5-3-4-7(13(9,10)11)6(2)8(5)12/h3-5H,1-2H3
InChIKeyXPALSBUNUJPMQJ-UHFFFAOYSA-N
MW236.75 g/mol
LogP2.40
Rot. Bonds1

About 2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride

2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 87397004) has the molecular formula C8H9ClO2S2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID87397004
Molecular FormulaC8H9ClO2S2
Molecular Weight236.75 g/mol
Exact Mass235.97
IUPAC Name2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCC1=C(S(=O)(=O)Cl)C=CC(C)C1=S
InChIInChI=1S/C8H9ClO2S2/c1-5-3-4-7(13(9,10)11)6(2)8(5)12/h3-5H,1-2H3
InChIKeyXPALSBUNUJPMQJ-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride (CID 87397004) is 2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride is CC1=C(S(=O)(=O)Cl)C=CC(C)C1=S.
What is the InChIKey of 2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is XPALSBUNUJPMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S2/c1-5-3-4-7(13(9,10)11)6(2)8(5)12/h3-5H,1-2H3.
What are the key properties of 2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride?
2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 236.75 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 87397004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).