(2,4-dimethylphenyl)sulfanylmethanedithioic acid

C9H10S3 — CID 21422861

IUPAC(2,4-dimethylphenyl)sulfanylmethanedithioic acid
SMILESCc1ccc(SC(=S)S)c(C)c1
InChIInChI=1S/C9H10S3/c1-6-3-4-8(7(2)5-6)12-9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyVDIQTNLBVBAEOV-UHFFFAOYSA-N
MW214.38 g/mol
LogP3.61
Rot. Bonds1

About (2,4-dimethylphenyl)sulfanylmethanedithioic acid

(2,4-dimethylphenyl)sulfanylmethanedithioic acid (PubChem CID 21422861) has the molecular formula C9H10S3 and a molecular weight of 214.38 g/mol. Its IUPAC name is (2,4-dimethylphenyl)sulfanylmethanedithioic acid.

Molecular Properties

Compound Name(2,4-dimethylphenyl)sulfanylmethanedithioic acid
PubChem CID21422861
Molecular FormulaC9H10S3
Molecular Weight214.38 g/mol
Exact Mass213.99
IUPAC Name(2,4-dimethylphenyl)sulfanylmethanedithioic acid
SMILESCc1ccc(SC(=S)S)c(C)c1
InChIInChI=1S/C9H10S3/c1-6-3-4-8(7(2)5-6)12-9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyVDIQTNLBVBAEOV-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
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

1-hydroxysulfanyl-2,4-dimethylbenzene
CID 117033827
S-(2,4-dimethylphenyl) N,N-dimethylcarbamothioate
CID 23250907
bis(2,4-dimethylphenyl)carbamodithioic acid
CID 87178961
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
2-amino-2-(2,4-dimethylphenyl)sulfanylethanol
CID 117034623
1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
CID 57385178
2,4-dimethyl-1-(2-methylphenyl)sulfanylbenzene
CID 18738941
2,4-dimethyl-1-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]sulfanylbenzene
CID 145084792
N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine
CID 117032846
[4-(2,4-dimethylphenyl)sulfanyl-3-methylphenyl]methanol
CID 63813831
2,4-dimethyl-1-(trifluoromethylsulfanyl)benzene;ethane
CID 143231440
(3Z,5Z)-4-(2,4-dimethylphenyl)sulfanylhepta-1,3,5-trien-3-amine
CID 144993655

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)sulfanylmethanedithioic acid?
The IUPAC name of (2,4-dimethylphenyl)sulfanylmethanedithioic acid (CID 21422861) is (2,4-dimethylphenyl)sulfanylmethanedithioic acid.
What is the SMILES notation for (2,4-dimethylphenyl)sulfanylmethanedithioic acid?
The canonical SMILES for (2,4-dimethylphenyl)sulfanylmethanedithioic acid is Cc1ccc(SC(=S)S)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)sulfanylmethanedithioic acid?
The InChIKey is VDIQTNLBVBAEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S3/c1-6-3-4-8(7(2)5-6)12-9(10)11/h3-5H,1-2H3,(H,10,11).
What are the key properties of (2,4-dimethylphenyl)sulfanylmethanedithioic acid?
(2,4-dimethylphenyl)sulfanylmethanedithioic acid has a molecular weight of 214.38 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)sulfanylmethanedithioic acid is sourced from PubChem (CID 21422861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).