S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate

C13H16F9NO2S — CID 165364771

IUPACS-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate
SMILESO=CCCCCCNC(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F9NO2S/c14-10(15,11(16,17)12(18,19)13(20,21)22)5-8-26-9(25)23-6-3-1-2-4-7-24/h7H,1-6,8H2,(H,23,25)
InChIKeyDUBWOYCQLXYXOC-UHFFFAOYSA-N
MW421.33 g/mol
LogP5.05
Rot. Bonds11

About S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate

S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate (PubChem CID 165364771) has the molecular formula C13H16F9NO2S and a molecular weight of 421.33 g/mol. Its IUPAC name is S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate.

Molecular Properties

Compound NameS-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate
PubChem CID165364771
Molecular FormulaC13H16F9NO2S
Molecular Weight421.33 g/mol
Exact Mass421.08
IUPAC NameS-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate
SMILESO=CCCCCCNC(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F9NO2S/c14-10(15,11(16,17)12(18,19)13(20,21)22)5-8-26-9(25)23-6-3-1-2-4-7-24/h7H,1-6,8H2,(H,23,25)
InChIKeyDUBWOYCQLXYXOC-UHFFFAOYSA-N
XLogP5.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate with MolForge

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Related Compounds

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6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)tridecan-1-amine
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12,12,13,13,13-pentafluorotridecanal
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2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[7-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)heptyl]nonanamide
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Frequently Asked Questions

What is the IUPAC name of S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate?
The IUPAC name of S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate (CID 165364771) is S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate.
What is the SMILES notation for S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate?
The canonical SMILES for S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate is O=CCCCCCNC(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate?
The InChIKey is DUBWOYCQLXYXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F9NO2S/c14-10(15,11(16,17)12(18,19)13(20,21)22)5-8-26-9(25)23-6-3-1-2-4-7-24/h7H,1-6,8H2,(H,23,25).
What are the key properties of S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate?
S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate has a molecular weight of 421.33 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate is sourced from PubChem (CID 165364771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).