benzyl chloromethanedithioate

C8H7ClS2 — CID 15014339

IUPACbenzyl chloromethanedithioate
SMILESS=C(Cl)SCc1ccccc1
InChIInChI=1S/C8H7ClS2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyVGWHGBQVSCSUPR-UHFFFAOYSA-N
MW202.73 g/mol
LogP3.44
Rot. Bonds2

About benzyl chloromethanedithioate

benzyl chloromethanedithioate (PubChem CID 15014339) has the molecular formula C8H7ClS2 and a molecular weight of 202.73 g/mol. Its IUPAC name is benzyl chloromethanedithioate.

Molecular Properties

Compound Namebenzyl chloromethanedithioate
PubChem CID15014339
Molecular FormulaC8H7ClS2
Molecular Weight202.73 g/mol
Exact Mass201.97
IUPAC Namebenzyl chloromethanedithioate
SMILESS=C(Cl)SCc1ccccc1
InChIInChI=1S/C8H7ClS2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyVGWHGBQVSCSUPR-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.73
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl chloromethanedithioate?
The IUPAC name of benzyl chloromethanedithioate (CID 15014339) is benzyl chloromethanedithioate.
What is the SMILES notation for benzyl chloromethanedithioate?
The canonical SMILES for benzyl chloromethanedithioate is S=C(Cl)SCc1ccccc1.
What is the InChIKey of benzyl chloromethanedithioate?
The InChIKey is VGWHGBQVSCSUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClS2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl chloromethanedithioate?
benzyl chloromethanedithioate has a molecular weight of 202.73 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl chloromethanedithioate is sourced from PubChem (CID 15014339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).