2-(trichloromethyl)benzenecarbothioic S-acid

C8H5Cl3OS — CID 141313140

IUPAC2-(trichloromethyl)benzenecarbothioic S-acid
SMILESO=C(S)c1ccccc1C(Cl)(Cl)Cl
InChIInChI=1S/C8H5Cl3OS/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKeyOYXJBJKHGBCZSD-UHFFFAOYSA-N
MW255.55 g/mol
LogP3.58
Rot. Bonds1

About 2-(trichloromethyl)benzenecarbothioic S-acid

2-(trichloromethyl)benzenecarbothioic S-acid (PubChem CID 141313140) has the molecular formula C8H5Cl3OS and a molecular weight of 255.55 g/mol. Its IUPAC name is 2-(trichloromethyl)benzenecarbothioic S-acid.

Molecular Properties

Compound Name2-(trichloromethyl)benzenecarbothioic S-acid
PubChem CID141313140
Molecular FormulaC8H5Cl3OS
Molecular Weight255.55 g/mol
Exact Mass253.91
IUPAC Name2-(trichloromethyl)benzenecarbothioic S-acid
SMILESO=C(S)c1ccccc1C(Cl)(Cl)Cl
InChIInChI=1S/C8H5Cl3OS/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKeyOYXJBJKHGBCZSD-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethynylbenzenecarbothioic S-acid
CID 172841232
2-hydroxybenzenecarbothioic S-acid;manganese
CID 88742356
benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid
CID 146309199
2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid
CID 54402075
1-chloro-2-(trichloromethyl)benzene
CID 16494
benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid
CID 87850676
(2-tert-butylphenyl)-(2-chlorophenyl)methanone
CID 14145194
2-bromo-1-(2-bromophenyl)-2,2-dichloroethanone
CID 155907008
benzenethiol;2-sulfanylbenzenecarbothioic S-acid
CID 87477065
1-(2-bromophenyl)-2,2,2-trichloroethanone
CID 102572456
1-chloro-2-(trichloromethyl)benzene;hydrofluoride
CID 21414937
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249

Frequently Asked Questions

What is the IUPAC name of 2-(trichloromethyl)benzenecarbothioic S-acid?
The IUPAC name of 2-(trichloromethyl)benzenecarbothioic S-acid (CID 141313140) is 2-(trichloromethyl)benzenecarbothioic S-acid.
What is the SMILES notation for 2-(trichloromethyl)benzenecarbothioic S-acid?
The canonical SMILES for 2-(trichloromethyl)benzenecarbothioic S-acid is O=C(S)c1ccccc1C(Cl)(Cl)Cl.
What is the InChIKey of 2-(trichloromethyl)benzenecarbothioic S-acid?
The InChIKey is OYXJBJKHGBCZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3OS/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13).
What are the key properties of 2-(trichloromethyl)benzenecarbothioic S-acid?
2-(trichloromethyl)benzenecarbothioic S-acid has a molecular weight of 255.55 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethyl)benzenecarbothioic S-acid is sourced from PubChem (CID 141313140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).