S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate

C9H7F9OS — CID 20727664

IUPACS-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate
SMILESC=CC(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F9OS/c1-2-5(19)20-4-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1,3-4H2
InChIKeyJEEJJSLAUWOSBS-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.29
Rot. Bonds6

About S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate

S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate (PubChem CID 20727664) has the molecular formula C9H7F9OS and a molecular weight of 334.20 g/mol. Its IUPAC name is S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate.

Molecular Properties

Compound NameS-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate
PubChem CID20727664
Molecular FormulaC9H7F9OS
Molecular Weight334.20 g/mol
Exact Mass334.01
IUPAC NameS-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate
SMILESC=CC(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F9OS/c1-2-5(19)20-4-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1,3-4H2
InChIKeyJEEJJSLAUWOSBS-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate
CID 59892558
butane;2-methyl-N-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)prop-2-enamide;2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide;S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-methylprop-2-enethioate;S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate;N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide;N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide;S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylprop-2-enethioate;S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) prop-2-enethioate
CID 165069353
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-prop-2-enylsulfanyldecane
CID 2737633
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)acetic acid
CID 163324099
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-20-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)icosane
CID 163324947
N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide
CID 21020776
6,6,7,7,8,8,9,9,9-nonafluoronon-1-ene
CID 88655543
S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) N-(6-oxohexyl)carbamothioate
CID 165364771
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)propanoic acid
CID 101007593
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
CID 23533173
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911

Frequently Asked Questions

What is the IUPAC name of S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate?
The IUPAC name of S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate (CID 20727664) is S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate.
What is the SMILES notation for S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate?
The canonical SMILES for S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate is C=CC(=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) prop-2-enethioate?
The InChIKey is JEEJJSLAUWOSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F9OS/c1-2-5(19)20-4-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1,3-4H2.
What are the key properties of S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate?
S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate has a molecular weight of 334.20 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate is sourced from PubChem (CID 20727664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).