(4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate

C10H13NO3S3 — CID 101124243

IUPAC(4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate
SMILESCOc1ccc(S(=O)(=O)SC(=S)N(C)C)cc1
InChIInChI=1S/C10H13NO3S3/c1-11(2)10(15)16-17(12,13)9-6-4-8(14-3)5-7-9/h4-7H,1-3H3
InChIKeyPJZZTCOQFSQMPJ-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.96
Rot. Bonds3

About (4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate

(4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate (PubChem CID 101124243) has the molecular formula C10H13NO3S3 and a molecular weight of 291.42 g/mol. Its IUPAC name is (4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate
PubChem CID101124243
Molecular FormulaC10H13NO3S3
Molecular Weight291.42 g/mol
Exact Mass291.01
IUPAC Name(4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate
SMILESCOc1ccc(S(=O)(=O)SC(=S)N(C)C)cc1
InChIInChI=1S/C10H13NO3S3/c1-11(2)10(15)16-17(12,13)9-6-4-8(14-3)5-7-9/h4-7H,1-3H3
InChIKeyPJZZTCOQFSQMPJ-UHFFFAOYSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hydroxy-(4-methoxyphenyl)-oxo-sulfanylidene-lambda6-sulfane
CID 6912594
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
4-methoxybenzenesulfonyl iodide
CID 23080708
(4-methoxyphenoxy)-(4-methoxyphenyl)-oxo-sulfanylidene-λ6-sulfane
CID 102121635
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002
2-(4-methoxyphenyl)-N,N-dimethyl-2-oxoethanethioamide
CID 15272504
4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
CID 146021321
trihydroxy-(4-methoxyphenyl)-λ4-sulfane
CID 91517982
dihydroxy-(4-methoxyphenyl)-oxido-λ4-sulfane
CID 91517981
potassium;hydride;4-methoxybenzenesulfonamide
CID 173359933
2-hydroxy-2-(4-methoxyphenyl)-N,N-dimethylethanethioamide
CID 10198432

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate?
The IUPAC name of (4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate (CID 101124243) is (4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for (4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate?
The canonical SMILES for (4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate is COc1ccc(S(=O)(=O)SC(=S)N(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate?
The InChIKey is PJZZTCOQFSQMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S3/c1-11(2)10(15)16-17(12,13)9-6-4-8(14-3)5-7-9/h4-7H,1-3H3.
What are the key properties of (4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate?
(4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate has a molecular weight of 291.42 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)sulfonyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 101124243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).