(2,4,5-trimethylphenyl)methanedithiol

C10H14S2 — CID 22750463

IUPAC(2,4,5-trimethylphenyl)methanedithiol
SMILESCc1cc(C)c(C(S)S)cc1C
InChIInChI=1S/C10H14S2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5,10-12H,1-3H3
InChIKeyDWFQCBFHJSAJOL-UHFFFAOYSA-N
MW198.36 g/mol
LogP3.47
Rot. Bonds1

About (2,4,5-trimethylphenyl)methanedithiol

(2,4,5-trimethylphenyl)methanedithiol (PubChem CID 22750463) has the molecular formula C10H14S2 and a molecular weight of 198.36 g/mol. Its IUPAC name is (2,4,5-trimethylphenyl)methanedithiol.

Molecular Properties

Compound Name(2,4,5-trimethylphenyl)methanedithiol
PubChem CID22750463
Molecular FormulaC10H14S2
Molecular Weight198.36 g/mol
Exact Mass198.05
IUPAC Name(2,4,5-trimethylphenyl)methanedithiol
SMILESCc1cc(C)c(C(S)S)cc1C
InChIInChI=1S/C10H14S2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5,10-12H,1-3H3
InChIKeyDWFQCBFHJSAJOL-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-iodoethyl)-2,4,5-trimethylbenzene
CID 142348913
(2,4,5-trimethylphenyl)methanediamine
CID 66789754
N,N'-dimethyl-1-(2,4,5-trimethylphenyl)methanediamine
CID 116954358
methane;1,2,4,5-tetramethylbenzene
CID 162125793
[(1S)-1-(2,4,5-trimethylphenyl)ethyl]hydrazine
CID 96656268
amino-(2-methoxy-4,5-dimethylphenyl)methanethiol
CID 116939456
2-chloro-1-(2,4,5-trimethylphenyl)ethanamine
CID 116937565
2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethanamine
CID 77128155
2,3-dimethyl-1-(2,4,5-trimethylphenyl)butan-1-amine
CID 104990669
2-amino-2-(2,4,5-trimethylphenyl)ethanol
CID 17389879
N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)-1-(2,4,5-trimethylphenyl)methanamine
CID 104990570
ethane;methane;1,2,4,5-tetramethylbenzene
CID 144520627

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trimethylphenyl)methanedithiol?
The IUPAC name of (2,4,5-trimethylphenyl)methanedithiol (CID 22750463) is (2,4,5-trimethylphenyl)methanedithiol.
What is the SMILES notation for (2,4,5-trimethylphenyl)methanedithiol?
The canonical SMILES for (2,4,5-trimethylphenyl)methanedithiol is Cc1cc(C)c(C(S)S)cc1C.
What is the InChIKey of (2,4,5-trimethylphenyl)methanedithiol?
The InChIKey is DWFQCBFHJSAJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5,10-12H,1-3H3.
What are the key properties of (2,4,5-trimethylphenyl)methanedithiol?
(2,4,5-trimethylphenyl)methanedithiol has a molecular weight of 198.36 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trimethylphenyl)methanedithiol is sourced from PubChem (CID 22750463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).