2-(3-methylsulfonylphenoxy)benzenecarbothioamide

C14H13NO3S2 — CID 43806992

IUPAC2-(3-methylsulfonylphenoxy)benzenecarbothioamide
SMILESCS(=O)(=O)c1cccc(Oc2ccccc2C(N)=S)c1
InChIInChI=1S/C14H13NO3S2/c1-20(16,17)11-6-4-5-10(9-11)18-13-8-3-2-7-12(13)14(15)19/h2-9H,1H3,(H2,15,19)
InChIKeyUAYBFZCLPWIDNP-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.52
Rot. Bonds4

About 2-(3-methylsulfonylphenoxy)benzenecarbothioamide

2-(3-methylsulfonylphenoxy)benzenecarbothioamide (PubChem CID 43806992) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3-methylsulfonylphenoxy)benzenecarbothioamide
PubChem CID43806992
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name2-(3-methylsulfonylphenoxy)benzenecarbothioamide
SMILESCS(=O)(=O)c1cccc(Oc2ccccc2C(N)=S)c1
InChIInChI=1S/C14H13NO3S2/c1-20(16,17)11-6-4-5-10(9-11)18-13-8-3-2-7-12(13)14(15)19/h2-9H,1H3,(H2,15,19)
InChIKeyUAYBFZCLPWIDNP-UHFFFAOYSA-N
XLogP2.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 63675113
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767
O-(3-methylsulfonylphenyl) carbamothioate
CID 87542484
[2-(3-methylsulfonylphenoxy)phenyl]methanamine
CID 43806812
1-[2-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807088
2-methyl-6-(3-methylsulfonylphenoxy)pyridine-4-carbothioamide
CID 114768173
4-fluoro-2-(3-methylsulfonylphenoxy)aniline
CID 62375952
3-amino-4-(3-methylsulfonylphenoxy)benzamide
CID 43806841
2-(3-methylphenoxy)benzamide
CID 70968841
2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide
CID 107723349
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849
2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde
CID 43807103

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-(3-methylsulfonylphenoxy)benzenecarbothioamide (CID 43806992) is 2-(3-methylsulfonylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-(3-methylsulfonylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-(3-methylsulfonylphenoxy)benzenecarbothioamide is CS(=O)(=O)c1cccc(Oc2ccccc2C(N)=S)c1.
What is the InChIKey of 2-(3-methylsulfonylphenoxy)benzenecarbothioamide?
The InChIKey is UAYBFZCLPWIDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c1-20(16,17)11-6-4-5-10(9-11)18-13-8-3-2-7-12(13)14(15)19/h2-9H,1H3,(H2,15,19).
What are the key properties of 2-(3-methylsulfonylphenoxy)benzenecarbothioamide?
2-(3-methylsulfonylphenoxy)benzenecarbothioamide has a molecular weight of 307.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 43806992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).