(3-methylsulfonylphenyl)carbamothioic S-acid

C8H9NO3S2 — CID 87640544

IUPAC(3-methylsulfonylphenyl)carbamothioic S-acid
SMILESCS(=O)(=O)c1cccc(NC(=O)S)c1
InChIInChI=1S/C8H9NO3S2/c1-14(11,12)7-4-2-3-6(5-7)9-8(10)13/h2-5H,1H3,(H2,9,10,13)
InChIKeyYLXZJMOLLKUUNJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.55
Rot. Bonds2

About (3-methylsulfonylphenyl)carbamothioic S-acid

(3-methylsulfonylphenyl)carbamothioic S-acid (PubChem CID 87640544) has the molecular formula C8H9NO3S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (3-methylsulfonylphenyl)carbamothioic S-acid.

Molecular Properties

Compound Name(3-methylsulfonylphenyl)carbamothioic S-acid
PubChem CID87640544
Molecular FormulaC8H9NO3S2
Molecular Weight231.30 g/mol
Exact Mass231.00
IUPAC Name(3-methylsulfonylphenyl)carbamothioic S-acid
SMILESCS(=O)(=O)c1cccc(NC(=O)S)c1
InChIInChI=1S/C8H9NO3S2/c1-14(11,12)7-4-2-3-6(5-7)9-8(10)13/h2-5H,1H3,(H2,9,10,13)
InChIKeyYLXZJMOLLKUUNJ-UHFFFAOYSA-N
XLogP1.55
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylsulfonylphenyl)butanamide
CID 37391541
2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 169002636
2-ethyl-N-(3-methylsulfonylphenyl)butanamide
CID 47118406
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767
3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 17416178
2-(ethylamino)-N-(3-methylsulfonylphenyl)acetamide
CID 60673121
4-hydroxy-N-(3-methylsulfonylphenyl)butanamide
CID 79193203
N-(3-methylsulfonylphenyl)-2H-triazole-4-carboxamide
CID 47338227
N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110793299
2-[(3-methylsulfonylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791259
2,4-dimethyl-N-(3-methylsulfonylphenyl)benzamide
CID 27334640
2-fluoro-3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 80710690

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl)carbamothioic S-acid?
The IUPAC name of (3-methylsulfonylphenyl)carbamothioic S-acid (CID 87640544) is (3-methylsulfonylphenyl)carbamothioic S-acid.
What is the SMILES notation for (3-methylsulfonylphenyl)carbamothioic S-acid?
The canonical SMILES for (3-methylsulfonylphenyl)carbamothioic S-acid is CS(=O)(=O)c1cccc(NC(=O)S)c1.
What is the InChIKey of (3-methylsulfonylphenyl)carbamothioic S-acid?
The InChIKey is YLXZJMOLLKUUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S2/c1-14(11,12)7-4-2-3-6(5-7)9-8(10)13/h2-5H,1H3,(H2,9,10,13).
What are the key properties of (3-methylsulfonylphenyl)carbamothioic S-acid?
(3-methylsulfonylphenyl)carbamothioic S-acid has a molecular weight of 231.30 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl)carbamothioic S-acid is sourced from PubChem (CID 87640544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).