2-(2,4-dimethylphenyl)sulfonylethanethiol

C10H14O2S2 — CID 117036897

IUPAC2-(2,4-dimethylphenyl)sulfonylethanethiol
SMILESCc1ccc(S(=O)(=O)CCS)c(C)c1
InChIInChI=1S/C10H14O2S2/c1-8-3-4-10(9(2)7-8)14(11,12)6-5-13/h3-4,7,13H,5-6H2,1-2H3
InChIKeyIXQVTAQVMSIVMY-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.01
Rot. Bonds3

About 2-(2,4-dimethylphenyl)sulfonylethanethiol

2-(2,4-dimethylphenyl)sulfonylethanethiol (PubChem CID 117036897) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfonylethanethiol.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfonylethanethiol
PubChem CID117036897
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC Name2-(2,4-dimethylphenyl)sulfonylethanethiol
SMILESCc1ccc(S(=O)(=O)CCS)c(C)c1
InChIInChI=1S/C10H14O2S2/c1-8-3-4-10(9(2)7-8)14(11,12)6-5-13/h3-4,7,13H,5-6H2,1-2H3
InChIKeyIXQVTAQVMSIVMY-UHFFFAOYSA-N
XLogP2.01
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)sulfonylpropanenitrile
CID 28753115
(2S)-1-(2,4-dimethylphenyl)sulfonylpropan-2-ol
CID 124624181
3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine
CID 117032073
1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine
CID 117036957
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
1-(diiodomethylsulfonyl)-2,4-dimethylbenzene
CID 21439611
[4-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanamine
CID 64698793
bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate
CID 158936885
4-(2-ethoxyethylsulfonyl)-3-methylaniline
CID 81192495
2-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)acetamide
CID 86992898
(2,4-dimethylphenyl)-trifluoro-λ4-sulfane;ethane
CID 143617729
N-[1-(hydroxymethyl)cyclopropyl]-2,4-dimethylbenzenesulfonamide
CID 113351337

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfonylethanethiol?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfonylethanethiol (CID 117036897) is 2-(2,4-dimethylphenyl)sulfonylethanethiol.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfonylethanethiol?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfonylethanethiol is Cc1ccc(S(=O)(=O)CCS)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfonylethanethiol?
The InChIKey is IXQVTAQVMSIVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S2/c1-8-3-4-10(9(2)7-8)14(11,12)6-5-13/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfonylethanethiol?
2-(2,4-dimethylphenyl)sulfonylethanethiol has a molecular weight of 230.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfonylethanethiol is sourced from PubChem (CID 117036897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).