S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate

C14H7Cl2F3O2S — CID 2744781

IUPACS-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate
SMILESO=C(Sc1c(Cl)cccc1Cl)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H7Cl2F3O2S/c15-9-5-3-6-10(16)12(9)22-13(20)8-4-1-2-7-11(8)21-14(17,18)19/h1-7H
InChIKeyJOUPBNNXZDJWSU-UHFFFAOYSA-N
MW367.18 g/mol
LogP5.82
Rot. Bonds3

About S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate

S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate (PubChem CID 2744781) has the molecular formula C14H7Cl2F3O2S and a molecular weight of 367.18 g/mol. Its IUPAC name is S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate.

Molecular Properties

Compound NameS-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate
PubChem CID2744781
Molecular FormulaC14H7Cl2F3O2S
Molecular Weight367.18 g/mol
Exact Mass365.95
IUPAC NameS-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate
SMILESO=C(Sc1c(Cl)cccc1Cl)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H7Cl2F3O2S/c15-9-5-3-6-10(16)12(9)22-13(20)8-4-1-2-7-11(8)21-14(17,18)19/h1-7H
InChIKeyJOUPBNNXZDJWSU-UHFFFAOYSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.18
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate
CID 2744802
2-(trifluoromethoxy)benzoate
CID 6933714
2-fluoro-3-(trifluoromethoxy)benzoyl fluoride
CID 88701433
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382
2-chloro-1-[3-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134617645
1-chloro-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 170999624
N-(2-chloro-4-hydroxyphenyl)-2-(trifluoromethoxy)benzamide
CID 139014844
1,2-dichloro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 118996198
N-(3-methylbutan-2-yl)-2-(trifluoromethoxy)benzamide
CID 164554378
[amino-[2-(trifluoromethoxy)phenyl]methylidene]azanium
CID 86295020
2,6-difluoro-N'-[2-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2744785

Frequently Asked Questions

What is the IUPAC name of S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate?
The IUPAC name of S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate (CID 2744781) is S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate.
What is the SMILES notation for S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate?
The canonical SMILES for S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate is O=C(Sc1c(Cl)cccc1Cl)c1ccccc1OC(F)(F)F.
What is the InChIKey of S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate?
The InChIKey is JOUPBNNXZDJWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3O2S/c15-9-5-3-6-10(16)12(9)22-13(20)8-4-1-2-7-11(8)21-14(17,18)19/h1-7H.
What are the key properties of S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate?
S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate has a molecular weight of 367.18 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,6-dichlorophenyl) 2-(trifluoromethoxy)benzenecarbothioate is sourced from PubChem (CID 2744781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).