O-(3-methylsulfonylphenyl) carbamothioate

C8H9NO3S2 — CID 87542484

IUPACO-(3-methylsulfonylphenyl) carbamothioate
SMILESCS(=O)(=O)c1cccc(OC(N)=S)c1
InChIInChI=1S/C8H9NO3S2/c1-14(10,11)7-4-2-3-6(5-7)12-8(9)13/h2-5H,1H3,(H2,9,13)
InChIKeyMTCVWSKDSUSJND-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.71
Rot. Bonds2

About O-(3-methylsulfonylphenyl) carbamothioate

O-(3-methylsulfonylphenyl) carbamothioate (PubChem CID 87542484) has the molecular formula C8H9NO3S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is O-(3-methylsulfonylphenyl) carbamothioate.

Molecular Properties

Compound NameO-(3-methylsulfonylphenyl) carbamothioate
PubChem CID87542484
Molecular FormulaC8H9NO3S2
Molecular Weight231.30 g/mol
Exact Mass231.00
IUPAC NameO-(3-methylsulfonylphenyl) carbamothioate
SMILESCS(=O)(=O)c1cccc(OC(N)=S)c1
InChIInChI=1S/C8H9NO3S2/c1-14(10,11)7-4-2-3-6(5-7)12-8(9)13/h2-5H,1H3,(H2,9,13)
InChIKeyMTCVWSKDSUSJND-UHFFFAOYSA-N
XLogP0.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-(3-methylsulfonylphenyl) carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide
CID 43807014
2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 43806992
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767
5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 63675113
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide
CID 114768173
(3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate
CID 174937203
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] carbamate
CID 175231524
3-(3-methylsulfonylphenoxy)benzenethiol
CID 155585061
N'-hydroxy-3-methylsulfonylbenzenecarboximidamide
CID 76685351
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928

Frequently Asked Questions

What is the IUPAC name of O-(3-methylsulfonylphenyl) carbamothioate?
The IUPAC name of O-(3-methylsulfonylphenyl) carbamothioate (CID 87542484) is O-(3-methylsulfonylphenyl) carbamothioate.
What is the SMILES notation for O-(3-methylsulfonylphenyl) carbamothioate?
The canonical SMILES for O-(3-methylsulfonylphenyl) carbamothioate is CS(=O)(=O)c1cccc(OC(N)=S)c1.
What is the InChIKey of O-(3-methylsulfonylphenyl) carbamothioate?
The InChIKey is MTCVWSKDSUSJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S2/c1-14(10,11)7-4-2-3-6(5-7)12-8(9)13/h2-5H,1H3,(H2,9,13).
What are the key properties of O-(3-methylsulfonylphenyl) carbamothioate?
O-(3-methylsulfonylphenyl) carbamothioate has a molecular weight of 231.30 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-methylsulfonylphenyl) carbamothioate is sourced from PubChem (CID 87542484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).