S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate

C15H13ClF8O2S — CID 133064112

IUPACS-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate
SMILESO=C(SCC(Cl)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1
InChIInChI=1S/C15H13ClF8O2S/c16-10(7-27-11(25)9-4-2-1-3-5-9)6-26-8-13(19,20)15(23,24)14(21,22)12(17)18/h1-5,10,12H,6-8H2
InChIKeySKYMJQIONTUPNE-UHFFFAOYSA-N
MW444.77 g/mol
LogP5.36
Rot. Bonds10

About S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate

S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate (PubChem CID 133064112) has the molecular formula C15H13ClF8O2S and a molecular weight of 444.77 g/mol. Its IUPAC name is S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate
PubChem CID133064112
Molecular FormulaC15H13ClF8O2S
Molecular Weight444.77 g/mol
Exact Mass444.02
IUPAC NameS-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate
SMILESO=C(SCC(Cl)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1
InChIInChI=1S/C15H13ClF8O2S/c16-10(7-27-11(25)9-4-2-1-3-5-9)6-26-8-13(19,20)15(23,24)14(21,22)12(17)18/h1-5,10,12H,6-8H2
InChIKeySKYMJQIONTUPNE-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.77
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-chloro-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propyl] benzenecarbothioate
CID 133064124
(2R)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
CID 98082099
2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate
CID 91712058
3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propane-1,2-diol
CID 14909231
bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-triphenyl-λ5-phosphane
CID 10055686
1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol
CID 172565018
S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate
CID 133065084
N-(2,2,3,3,4,4,5,5-octafluoro-1-hydroxypentyl)benzamide
CID 3099801
[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-diphenylsulfanium
CID 176874101
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742275
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366

Frequently Asked Questions

What is the IUPAC name of S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate?
The IUPAC name of S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate (CID 133064112) is S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate.
What is the SMILES notation for S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate?
The canonical SMILES for S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate is O=C(SCC(Cl)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1.
What is the InChIKey of S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate?
The InChIKey is SKYMJQIONTUPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF8O2S/c16-10(7-27-11(25)9-4-2-1-3-5-9)6-26-8-13(19,20)15(23,24)14(21,22)12(17)18/h1-5,10,12H,6-8H2.
What are the key properties of S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate?
S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate has a molecular weight of 444.77 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate is sourced from PubChem (CID 133064112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).