2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride

C8H7ClOS — CID 18451570

IUPAC2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride
SMILESO=C(Cl)CC1=CC=CCC1=S
InChIInChI=1S/C8H7ClOS/c9-8(10)5-6-3-1-2-4-7(6)11/h1-3H,4-5H2
InChIKeyYVQRNQHTZXEMAS-UHFFFAOYSA-N
MW186.66 g/mol
LogP2.40
Rot. Bonds2

About 2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride

2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride (PubChem CID 18451570) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is 2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride.

Molecular Properties

Compound Name2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride
PubChem CID18451570
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC Name2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride
SMILESO=C(Cl)CC1=CC=CCC1=S
InChIInChI=1S/C8H7ClOS/c9-8(10)5-6-3-1-2-4-7(6)11/h1-3H,4-5H2
InChIKeyYVQRNQHTZXEMAS-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 52.40
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 2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride?
The IUPAC name of 2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride (CID 18451570) is 2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride.
What is the SMILES notation for 2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride?
The canonical SMILES for 2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride is O=C(Cl)CC1=CC=CCC1=S.
What is the InChIKey of 2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride?
The InChIKey is YVQRNQHTZXEMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClOS/c9-8(10)5-6-3-1-2-4-7(6)11/h1-3H,4-5H2.
What are the key properties of 2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride?
2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride has a molecular weight of 186.66 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride is sourced from PubChem (CID 18451570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).