S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate

C14H7Cl2F3O2S — CID 2744802

IUPACS-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate
SMILESO=C(Sc1c(Cl)cccc1Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H7Cl2F3O2S/c15-10-2-1-3-11(16)12(10)22-13(20)8-4-6-9(7-5-8)21-14(17,18)19/h1-7H
InChIKeyHRSHTOSZGGAWFR-UHFFFAOYSA-N
MW367.18 g/mol
LogP5.82
Rot. Bonds3

About S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate

S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate (PubChem CID 2744802) has the molecular formula C14H7Cl2F3O2S and a molecular weight of 367.18 g/mol. Its IUPAC name is S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate.

Molecular Properties

Compound NameS-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate
PubChem CID2744802
Molecular FormulaC14H7Cl2F3O2S
Molecular Weight367.18 g/mol
Exact Mass365.95
IUPAC NameS-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate
SMILESO=C(Sc1c(Cl)cccc1Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H7Cl2F3O2S/c15-10-2-1-3-11(16)12(10)22-13(20)8-4-6-9(7-5-8)21-14(17,18)19/h1-7H
InChIKeyHRSHTOSZGGAWFR-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) 2-(trifluoromethoxy)benzenecarbothioate
CID 2744781
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 19915312
CID 59303798
CID 59303798
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962
2,4-dichloro-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2744744
S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate
CID 121298495
(4-amino-2-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629442
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949

Frequently Asked Questions

What is the IUPAC name of S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate?
The IUPAC name of S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate (CID 2744802) is S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate.
What is the SMILES notation for S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate?
The canonical SMILES for S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate is O=C(Sc1c(Cl)cccc1Cl)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate?
The InChIKey is HRSHTOSZGGAWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3O2S/c15-10-2-1-3-11(16)12(10)22-13(20)8-4-6-9(7-5-8)21-14(17,18)19/h1-7H.
What are the key properties of S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate?
S-(2,6-dichlorophenyl) 4-(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) 4-(trifluoromethoxy)benzenecarbothioate is sourced from PubChem (CID 2744802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).