phenylsulfanylmethanedithioate

C7H5S3- — CID 57376019

IUPACphenylsulfanylmethanedithioate
SMILESS=C([S-])Sc1ccccc1
InChIInChI=1S/C7H6S3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
InChIKeyKMKHWFHJIBBSBB-UHFFFAOYSA-M
MW185.32 g/mol
LogP2.61
Rot. Bonds1

About phenylsulfanylmethanedithioate

phenylsulfanylmethanedithioate (PubChem CID 57376019) has the molecular formula C7H5S3- and a molecular weight of 185.32 g/mol. Its IUPAC name is phenylsulfanylmethanedithioate.

Molecular Properties

Compound Namephenylsulfanylmethanedithioate
PubChem CID57376019
Molecular FormulaC7H5S3-
Molecular Weight185.32 g/mol
Exact Mass184.96
IUPAC Namephenylsulfanylmethanedithioate
SMILESS=C([S-])Sc1ccccc1
InChIInChI=1S/C7H6S3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
InChIKeyKMKHWFHJIBBSBB-UHFFFAOYSA-M
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 157222783
CID 157222783
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
phenyl N,N-dimethylcarbamodithioate
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phenyl N,N-difluorocarbamodithioate
CID 87641892
phenyl N-(aminomethyl)carbamodithioate
CID 174863099
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
phenyl N,N-dipropylcarbamodithioate
CID 132502476
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
1-phenylethenylsulfanylbenzene
CID 3594215
1,1-difluoroprop-1-en-2-ylsulfanylbenzene
CID 11194757
S-phenyl cyclopentanecarbothioate
CID 14090314
(Z)-3,4-difluoro-4-phenylsulfanylbut-3-en-2-ol
CID 13492169

Frequently Asked Questions

What is the IUPAC name of phenylsulfanylmethanedithioate?
The IUPAC name of phenylsulfanylmethanedithioate (CID 57376019) is phenylsulfanylmethanedithioate.
What is the SMILES notation for phenylsulfanylmethanedithioate?
The canonical SMILES for phenylsulfanylmethanedithioate is S=C([S-])Sc1ccccc1.
What is the InChIKey of phenylsulfanylmethanedithioate?
The InChIKey is KMKHWFHJIBBSBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6S3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1.
What are the key properties of phenylsulfanylmethanedithioate?
phenylsulfanylmethanedithioate has a molecular weight of 185.32 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanylmethanedithioate is sourced from PubChem (CID 57376019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).