(2-methylphenyl) ethanedithioate

C9H10S2 — CID 139915930

IUPAC(2-methylphenyl) ethanedithioate
SMILESCC(=S)Sc1ccccc1C
InChIInChI=1S/C9H10S2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3
InChIKeyGOYNFTULWWJOCX-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.43
Rot. Bonds1

About (2-methylphenyl) ethanedithioate

(2-methylphenyl) ethanedithioate (PubChem CID 139915930) has the molecular formula C9H10S2 and a molecular weight of 182.31 g/mol. Its IUPAC name is (2-methylphenyl) ethanedithioate.

Molecular Properties

Compound Name(2-methylphenyl) ethanedithioate
PubChem CID139915930
Molecular FormulaC9H10S2
Molecular Weight182.31 g/mol
Exact Mass182.02
IUPAC Name(2-methylphenyl) ethanedithioate
SMILESCC(=S)Sc1ccccc1C
InChIInChI=1S/C9H10S2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3
InChIKeyGOYNFTULWWJOCX-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.43
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

(2-methylphenyl) N,N-dimethylcarbamodithioate
CID 15103810
(2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate
CID 140862897
ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene
CID 177195122
2-(2-methylphenyl)sulfanyl-N-phenylprop-2-enethioamide
CID 154460605
1-[(E)-2-chloro-1-phenylethenyl]sulfanyl-2-methylbenzene
CID 139262829
CID 68562978
CID 68562978
1-methyl-2-[(Z)-2-(2-methylphenyl)sulfanylethenyl]sulfanylbenzene
CID 166447004
(2-methylphenyl) N-phenylpropanimidothioate
CID 143805896
2-(2-methylphenyl)sulfanylethenone
CID 139826064
1,2-xylene
CID 173422016
ethane;(2-methylphenyl) thiocyanate
CID 143604497
3-(2-methylphenyl)sulfanylpentan-2-one
CID 165440104

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) ethanedithioate?
The IUPAC name of (2-methylphenyl) ethanedithioate (CID 139915930) is (2-methylphenyl) ethanedithioate.
What is the SMILES notation for (2-methylphenyl) ethanedithioate?
The canonical SMILES for (2-methylphenyl) ethanedithioate is CC(=S)Sc1ccccc1C.
What is the InChIKey of (2-methylphenyl) ethanedithioate?
The InChIKey is GOYNFTULWWJOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3.
What are the key properties of (2-methylphenyl) ethanedithioate?
(2-methylphenyl) ethanedithioate has a molecular weight of 182.31 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) ethanedithioate is sourced from PubChem (CID 139915930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).