S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate

C12H15ClF8O2S — CID 133065084

IUPACS-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate
SMILESCCCC(=O)SC(CCl)COCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H15ClF8O2S/c1-2-3-8(22)24-7(4-13)5-23-6-10(16,17)12(20,21)11(18,19)9(14)15/h7,9H,2-6H2,1H3
InChIKeySJUMJCTZCLIMSI-UHFFFAOYSA-N
MW410.75 g/mol
LogP4.84
Rot. Bonds11

About S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate

S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate (PubChem CID 133065084) has the molecular formula C12H15ClF8O2S and a molecular weight of 410.75 g/mol. Its IUPAC name is S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate.

Molecular Properties

Compound NameS-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate
PubChem CID133065084
Molecular FormulaC12H15ClF8O2S
Molecular Weight410.75 g/mol
Exact Mass410.04
IUPAC NameS-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate
SMILESCCCC(=O)SC(CCl)COCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H15ClF8O2S/c1-2-3-8(22)24-7(4-13)5-23-6-10(16,17)12(20,21)11(18,19)9(14)15/h7,9H,2-6H2,1H3
InChIKeySJUMJCTZCLIMSI-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.75
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate?
The IUPAC name of S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate (CID 133065084) is S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate.
What is the SMILES notation for S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate?
The canonical SMILES for S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate is CCCC(=O)SC(CCl)COCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate?
The InChIKey is SJUMJCTZCLIMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF8O2S/c1-2-3-8(22)24-7(4-13)5-23-6-10(16,17)12(20,21)11(18,19)9(14)15/h7,9H,2-6H2,1H3.
What are the key properties of S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate?
S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate has a molecular weight of 410.75 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanethioate is sourced from PubChem (CID 133065084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).