phenyl 4-chlorobenzenecarbodithioate

C13H9ClS2 — CID 13249882

IUPACphenyl 4-chlorobenzenecarbodithioate
SMILESS=C(Sc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClS2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyZJLQRVIVSSZYRG-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.81
Rot. Bonds2

About phenyl 4-chlorobenzenecarbodithioate

phenyl 4-chlorobenzenecarbodithioate (PubChem CID 13249882) has the molecular formula C13H9ClS2 and a molecular weight of 264.80 g/mol. Its IUPAC name is phenyl 4-chlorobenzenecarbodithioate.

Molecular Properties

Compound Namephenyl 4-chlorobenzenecarbodithioate
PubChem CID13249882
Molecular FormulaC13H9ClS2
Molecular Weight264.80 g/mol
Exact Mass263.98
IUPAC Namephenyl 4-chlorobenzenecarbodithioate
SMILESS=C(Sc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClS2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyZJLQRVIVSSZYRG-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Chlorbenside
CID 7639
Fluorbenside
CID 9836
1-(Benzenesulfinylmethyl)-4-chlorobenzene
CID 228204
1,3-Di(4-chloro-benzyl)trisulfane
CID 44416171
1-[(4-Chlorophenyl)methylsulfinyl]-4-methylbenzene
CID 44522627
2-(4-Chlorophenyl)-1,3-dithiane
CID 25199
4-Chlorobenzyl phenyl sulfide
CID 817805
2,5-Bis(4-chlorophenyl)thiophene
CID 3588046
1-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-4-chlorobenzene
CID 13433971
1-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 66553587
Benzyl 4-chlorophenyl sulfide
CID 4589377
Cinnamyl(4-chlorophenyl) sulfide
CID 5829438

Frequently Asked Questions

What is the IUPAC name of phenyl 4-chlorobenzenecarbodithioate?
The IUPAC name of phenyl 4-chlorobenzenecarbodithioate (CID 13249882) is phenyl 4-chlorobenzenecarbodithioate.
What is the SMILES notation for phenyl 4-chlorobenzenecarbodithioate?
The canonical SMILES for phenyl 4-chlorobenzenecarbodithioate is S=C(Sc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of phenyl 4-chlorobenzenecarbodithioate?
The InChIKey is ZJLQRVIVSSZYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClS2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H.
What are the key properties of phenyl 4-chlorobenzenecarbodithioate?
phenyl 4-chlorobenzenecarbodithioate has a molecular weight of 264.80 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-chlorobenzenecarbodithioate is sourced from PubChem (CID 13249882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).