6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride

C7H5ClOS — CID 23169687

IUPAC6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CC=CCC1=S
InChIInChI=1S/C7H5ClOS/c8-7(9)5-3-1-2-4-6(5)10/h1-3H,4H2
InChIKeyJSJQFJLTWHFKDU-UHFFFAOYSA-N
MW172.64 g/mol
LogP2.01
Rot. Bonds1

About 6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride

6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride (PubChem CID 23169687) has the molecular formula C7H5ClOS and a molecular weight of 172.64 g/mol. Its IUPAC name is 6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride.

Molecular Properties

Compound Name6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride
PubChem CID23169687
Molecular FormulaC7H5ClOS
Molecular Weight172.64 g/mol
Exact Mass171.97
IUPAC Name6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CC=CCC1=S
InChIInChI=1S/C7H5ClOS/c8-7(9)5-3-1-2-4-6(5)10/h1-3H,4H2
InChIKeyJSJQFJLTWHFKDU-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.64
LogP ≤ 52.01
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 6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride?
The IUPAC name of 6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride (CID 23169687) is 6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride.
What is the SMILES notation for 6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride?
The canonical SMILES for 6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride is O=C(Cl)C1=CC=CCC1=S.
What is the InChIKey of 6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride?
The InChIKey is JSJQFJLTWHFKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClOS/c8-7(9)5-3-1-2-4-6(5)10/h1-3H,4H2.
What are the key properties of 6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride?
6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride has a molecular weight of 172.64 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidenecyclohexa-1,3-diene-1-carbonyl chloride is sourced from PubChem (CID 23169687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).