(4-prop-2-enylsulfonylphenyl)carbamodithioic acid

C10H11NO2S3 — CID 88813486

IUPAC(4-prop-2-enylsulfonylphenyl)carbamodithioic acid
SMILESC=CCS(=O)(=O)c1ccc(NC(=S)S)cc1
InChIInChI=1S/C10H11NO2S3/c1-2-7-16(12,13)9-5-3-8(4-6-9)11-10(14)15/h2-6H,1,7H2,(H2,11,14,15)
InChIKeyGBBVZEVOKCSKLU-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.27
Rot. Bonds4

About (4-prop-2-enylsulfonylphenyl)carbamodithioic acid

(4-prop-2-enylsulfonylphenyl)carbamodithioic acid (PubChem CID 88813486) has the molecular formula C10H11NO2S3 and a molecular weight of 273.40 g/mol. Its IUPAC name is (4-prop-2-enylsulfonylphenyl)carbamodithioic acid.

Molecular Properties

Compound Name(4-prop-2-enylsulfonylphenyl)carbamodithioic acid
PubChem CID88813486
Molecular FormulaC10H11NO2S3
Molecular Weight273.40 g/mol
Exact Mass273.00
IUPAC Name(4-prop-2-enylsulfonylphenyl)carbamodithioic acid
SMILESC=CCS(=O)(=O)c1ccc(NC(=S)S)cc1
InChIInChI=1S/C10H11NO2S3/c1-2-7-16(12,13)9-5-3-8(4-6-9)11-10(14)15/h2-6H,1,7H2,(H2,11,14,15)
InChIKeyGBBVZEVOKCSKLU-UHFFFAOYSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 159550827
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CID 121011371
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CID 165346007
fluorobenzene;prop-2-enylsulfonylbenzene
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7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 10588353
N-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylacetamide
CID 7544878
molybdenum;prop-2-enylcarbamodithioic acid;sulfuric acid
CID 88616923
N,N'-bis[4-[bis(prop-2-enyl)sulfamoyl]phenyl]nonanediamide
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CID 3942094

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enylsulfonylphenyl)carbamodithioic acid?
The IUPAC name of (4-prop-2-enylsulfonylphenyl)carbamodithioic acid (CID 88813486) is (4-prop-2-enylsulfonylphenyl)carbamodithioic acid.
What is the SMILES notation for (4-prop-2-enylsulfonylphenyl)carbamodithioic acid?
The canonical SMILES for (4-prop-2-enylsulfonylphenyl)carbamodithioic acid is C=CCS(=O)(=O)c1ccc(NC(=S)S)cc1.
What is the InChIKey of (4-prop-2-enylsulfonylphenyl)carbamodithioic acid?
The InChIKey is GBBVZEVOKCSKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S3/c1-2-7-16(12,13)9-5-3-8(4-6-9)11-10(14)15/h2-6H,1,7H2,(H2,11,14,15).
What are the key properties of (4-prop-2-enylsulfonylphenyl)carbamodithioic acid?
(4-prop-2-enylsulfonylphenyl)carbamodithioic acid has a molecular weight of 273.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enylsulfonylphenyl)carbamodithioic acid is sourced from PubChem (CID 88813486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).