2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid

C9H7F3OS — CID 54402075

IUPAC2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid
SMILESCc1c(C(=O)S)cccc1C(F)(F)F
InChIInChI=1S/C9H7F3OS/c1-5-6(8(13)14)3-2-4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKeyVOCYMFNPNPALKQ-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.08
Rot. Bonds1

About 2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid

2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid (PubChem CID 54402075) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid.

Molecular Properties

Compound Name2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid
PubChem CID54402075
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Name2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid
SMILESCc1c(C(=O)S)cccc1C(F)(F)F
InChIInChI=1S/C9H7F3OS/c1-5-6(8(13)14)3-2-4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKeyVOCYMFNPNPALKQ-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,2-dimethyl-3-(trifluoromethyl)benzamide
CID 67627642
2-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 146009043
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 162367173
methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146009067
5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146009070
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009091
2-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 69461429
N-[2-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 66867834
1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 58572634
1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene
CID 129042574
bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 139698650

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid?
The IUPAC name of 2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid (CID 54402075) is 2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid.
What is the SMILES notation for 2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid?
The canonical SMILES for 2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid is Cc1c(C(=O)S)cccc1C(F)(F)F.
What is the InChIKey of 2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid?
The InChIKey is VOCYMFNPNPALKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c1-5-6(8(13)14)3-2-4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14).
What are the key properties of 2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid?
2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid has a molecular weight of 220.22 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid is sourced from PubChem (CID 54402075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).