S-butyl 4-(trifluoromethyl)benzenecarbothioate

C12H13F3OS — CID 122382217

IUPACS-butyl 4-(trifluoromethyl)benzenecarbothioate
SMILESCCCCSC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3OS/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyBAXYNQUFSDWDRR-UHFFFAOYSA-N
MW262.30 g/mol
LogP4.38
Rot. Bonds4

About S-butyl 4-(trifluoromethyl)benzenecarbothioate

S-butyl 4-(trifluoromethyl)benzenecarbothioate (PubChem CID 122382217) has the molecular formula C12H13F3OS and a molecular weight of 262.30 g/mol. Its IUPAC name is S-butyl 4-(trifluoromethyl)benzenecarbothioate.

Molecular Properties

Compound NameS-butyl 4-(trifluoromethyl)benzenecarbothioate
PubChem CID122382217
Molecular FormulaC12H13F3OS
Molecular Weight262.30 g/mol
Exact Mass262.06
IUPAC NameS-butyl 4-(trifluoromethyl)benzenecarbothioate
SMILESCCCCSC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3OS/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyBAXYNQUFSDWDRR-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one
CID 102169250
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
N-[2-(butylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112990650
hex-1-en-2-yl 4-(trifluoromethyl)benzoate
CID 11425746
S-[4-(diethylamino)butyl] 4-(butylamino)benzenecarbothioate
CID 24835096
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
S-hexylsulfanyl 4-tert-butylbenzenecarbothioate
CID 134860890
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769

Frequently Asked Questions

What is the IUPAC name of S-butyl 4-(trifluoromethyl)benzenecarbothioate?
The IUPAC name of S-butyl 4-(trifluoromethyl)benzenecarbothioate (CID 122382217) is S-butyl 4-(trifluoromethyl)benzenecarbothioate.
What is the SMILES notation for S-butyl 4-(trifluoromethyl)benzenecarbothioate?
The canonical SMILES for S-butyl 4-(trifluoromethyl)benzenecarbothioate is CCCCSC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-butyl 4-(trifluoromethyl)benzenecarbothioate?
The InChIKey is BAXYNQUFSDWDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3OS/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)12(13,14)15/h4-7H,2-3,8H2,1H3.
What are the key properties of S-butyl 4-(trifluoromethyl)benzenecarbothioate?
S-butyl 4-(trifluoromethyl)benzenecarbothioate has a molecular weight of 262.30 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 4-(trifluoromethyl)benzenecarbothioate is sourced from PubChem (CID 122382217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).