S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate

C9H6F3NO3S — CID 167061544

IUPACS-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate
SMILESO=C(SCC(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6F3NO3S/c10-9(11,12)5-17-8(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2
InChIKeyHLCXBAWCNYQGHY-UHFFFAOYSA-N
MW265.21 g/mol
LogP3.03
Rot. Bonds3

About S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate

S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate (PubChem CID 167061544) has the molecular formula C9H6F3NO3S and a molecular weight of 265.21 g/mol. Its IUPAC name is S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate.

Molecular Properties

Compound NameS-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate
PubChem CID167061544
Molecular FormulaC9H6F3NO3S
Molecular Weight265.21 g/mol
Exact Mass265.00
IUPAC NameS-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate
SMILESO=C(SCC(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6F3NO3S/c10-9(11,12)5-17-8(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2
InChIKeyHLCXBAWCNYQGHY-UHFFFAOYSA-N
XLogP3.03
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate
CID 54753420
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-nitrobenzoic acid;trimethylsilane
CID 175438853
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
4-nitrobenzoate;vanadium
CID 172712620

Frequently Asked Questions

What is the IUPAC name of S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate?
The IUPAC name of S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate (CID 167061544) is S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate.
What is the SMILES notation for S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate?
The canonical SMILES for S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate is O=C(SCC(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate?
The InChIKey is HLCXBAWCNYQGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3S/c10-9(11,12)5-17-8(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2.
What are the key properties of S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate?
S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate has a molecular weight of 265.21 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate is sourced from PubChem (CID 167061544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).