2-methylbenzenecarbodithioic acid;2-methylpropanoic acid

C12H16O2S2 — CID 89396194

IUPAC2-methylbenzenecarbodithioic acid;2-methylpropanoic acid
SMILESCC(C)C(=O)O.Cc1ccccc1C(=S)S
InChIInChI=1S/C8H8S2.C4H8O2/c1-6-4-2-3-5-7(6)8(9)10;1-3(2)4(5)6/h2-5H,1H3,(H,9,10);3H,1-2H3,(H,5,6)
InChIKeyRATAUXJRALLMAG-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.33
Rot. Bonds2

About 2-methylbenzenecarbodithioic acid;2-methylpropanoic acid

2-methylbenzenecarbodithioic acid;2-methylpropanoic acid (PubChem CID 89396194) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-methylbenzenecarbodithioic acid;2-methylpropanoic acid.

Molecular Properties

Compound Name2-methylbenzenecarbodithioic acid;2-methylpropanoic acid
PubChem CID89396194
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name2-methylbenzenecarbodithioic acid;2-methylpropanoic acid
SMILESCC(C)C(=O)O.Cc1ccccc1C(=S)S
InChIInChI=1S/C8H8S2.C4H8O2/c1-6-4-2-3-5-7(6)8(9)10;1-3(2)4(5)6/h2-5H,1H3,(H,9,10);3H,1-2H3,(H,5,6)
InChIKeyRATAUXJRALLMAG-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174408156
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CID 69398343
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(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
propan-2-yl 3-hydroxy-2-(2-methylbenzenecarbothioyl)but-2-enoate
CID 173446745
2-methylbenzamide;molecular hydrogen
CID 177161283
2-methylbenzoic acid;propan-2-one;1,2-xylene
CID 68779004
5-methyl-1-(2-methylphenyl)hexane-1,4-dione
CID 58283906
(2-methylphenyl)-[2-(2-sulfanylphenyl)phenyl]methanethione
CID 22061667
2-methylbenzamide;phenol
CID 160508327
1-(2-methylphenyl)ethanone;propan-2-ol;titanium
CID 59928874

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenecarbodithioic acid;2-methylpropanoic acid?
The IUPAC name of 2-methylbenzenecarbodithioic acid;2-methylpropanoic acid (CID 89396194) is 2-methylbenzenecarbodithioic acid;2-methylpropanoic acid.
What is the SMILES notation for 2-methylbenzenecarbodithioic acid;2-methylpropanoic acid?
The canonical SMILES for 2-methylbenzenecarbodithioic acid;2-methylpropanoic acid is CC(C)C(=O)O.Cc1ccccc1C(=S)S.
What is the InChIKey of 2-methylbenzenecarbodithioic acid;2-methylpropanoic acid?
The InChIKey is RATAUXJRALLMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S2.C4H8O2/c1-6-4-2-3-5-7(6)8(9)10;1-3(2)4(5)6/h2-5H,1H3,(H,9,10);3H,1-2H3,(H,5,6).
What are the key properties of 2-methylbenzenecarbodithioic acid;2-methylpropanoic acid?
2-methylbenzenecarbodithioic acid;2-methylpropanoic acid has a molecular weight of 256.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenecarbodithioic acid;2-methylpropanoic acid is sourced from PubChem (CID 89396194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).