1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene

C8H7ClO2S2 — CID 162444193

IUPAC1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene
SMILESSOC(=Cc1ccc(Cl)cc1)OS
InChIInChI=1S/C8H7ClO2S2/c9-7-3-1-6(2-4-7)5-8(10-12)11-13/h1-5,12-13H
InChIKeyVKRAYYQQQCAGJZ-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.36
Rot. Bonds3

About 1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene

1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene (PubChem CID 162444193) has the molecular formula C8H7ClO2S2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene
PubChem CID162444193
Molecular FormulaC8H7ClO2S2
Molecular Weight234.73 g/mol
Exact Mass233.96
IUPAC Name1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene
SMILESSOC(=Cc1ccc(Cl)cc1)OS
InChIInChI=1S/C8H7ClO2S2/c9-7-3-1-6(2-4-7)5-8(10-12)11-13/h1-5,12-13H
InChIKeyVKRAYYQQQCAGJZ-UHFFFAOYSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene?
The IUPAC name of 1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene (CID 162444193) is 1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene.
What is the SMILES notation for 1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene?
The canonical SMILES for 1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene is SOC(=Cc1ccc(Cl)cc1)OS.
What is the InChIKey of 1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene?
The InChIKey is VKRAYYQQQCAGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2S2/c9-7-3-1-6(2-4-7)5-8(10-12)11-13/h1-5,12-13H.
What are the key properties of 1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene?
1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene has a molecular weight of 234.73 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(sulfanyloxy)ethenyl]-4-chlorobenzene is sourced from PubChem (CID 162444193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).