4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride

C7H5ClO2S — CID 175385810

IUPAC4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=S=C1C=CC(C(=O)Cl)=CC1
InChIInChI=1S/C7H5ClO2S/c8-7(9)5-1-3-6(11-10)4-2-5/h1-3H,4H2
InChIKeyKWQFIENMXGEJGK-UHFFFAOYSA-N
MW188.63 g/mol
LogP1.02
Rot. Bonds1

About 4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride

4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride (PubChem CID 175385810) has the molecular formula C7H5ClO2S and a molecular weight of 188.63 g/mol. Its IUPAC name is 4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride.

Molecular Properties

Compound Name4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride
PubChem CID175385810
Molecular FormulaC7H5ClO2S
Molecular Weight188.63 g/mol
Exact Mass187.97
IUPAC Name4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=S=C1C=CC(C(=O)Cl)=CC1
InChIInChI=1S/C7H5ClO2S/c8-7(9)5-1-3-6(11-10)4-2-5/h1-3H,4H2
InChIKeyKWQFIENMXGEJGK-UHFFFAOYSA-N
XLogP1.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.63
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride?
The IUPAC name of 4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride (CID 175385810) is 4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride.
What is the SMILES notation for 4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride?
The canonical SMILES for 4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride is O=S=C1C=CC(C(=O)Cl)=CC1.
What is the InChIKey of 4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride?
The InChIKey is KWQFIENMXGEJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2S/c8-7(9)5-1-3-6(11-10)4-2-5/h1-3H,4H2.
What are the key properties of 4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride?
4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride has a molecular weight of 188.63 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfinylcyclohexa-1,5-diene-1-carbonyl chloride is sourced from PubChem (CID 175385810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).