3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate

C30H36F19NO2S3 — CID 122661363

IUPAC3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate
SMILESCCCCCCCCCCCCSC(=S)SC(CCC#N)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H36F19NO2S3/c1-2-3-4-5-6-7-8-9-10-11-17-54-21(53)55-19(13-12-15-50)20(51)52-16-14-22(31,32)25(37,38)28(43,44)26(39,40)23(33,34)18-24(35,36)27(41,42)29(45,46)30(47,48)49/h19H,2-14,16-18H2,1H3
InChIKeyFNORUTPWVZPXND-UHFFFAOYSA-N
MW899.79 g/mol
LogP13.30
Rot. Bonds26

About 3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate

3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate (PubChem CID 122661363) has the molecular formula C30H36F19NO2S3 and a molecular weight of 899.79 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate
PubChem CID122661363
Molecular FormulaC30H36F19NO2S3
Molecular Weight899.79 g/mol
Exact Mass899.16
IUPAC Name3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate
SMILESCCCCCCCCCCCCSC(=S)SC(CCC#N)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H36F19NO2S3/c1-2-3-4-5-6-7-8-9-10-11-17-54-21(53)55-19(13-12-15-50)20(51)52-16-14-22(31,32)25(37,38)28(43,44)26(39,40)23(33,34)18-24(35,36)27(41,42)29(45,46)30(47,48)49/h19H,2-14,16-18H2,1H3
InChIKeyFNORUTPWVZPXND-UHFFFAOYSA-N
XLogP13.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.79
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate with MolForge

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Related Compounds

sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
CID 20783125
lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 20783178
4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58798318
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate
CID 58185074
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate
CID 139684827
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
CID 139714172
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
CID 87341942
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate (CID 122661363) is 3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate is CCCCCCCCCCCCSC(=S)SC(CCC#N)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate?
The InChIKey is FNORUTPWVZPXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F19NO2S3/c1-2-3-4-5-6-7-8-9-10-11-17-54-21(53)55-19(13-12-15-50)20(51)52-16-14-22(31,32)25(37,38)28(43,44)26(39,40)23(33,34)18-24(35,36)27(41,42)29(45,46)30(47,48)49/h19H,2-14,16-18H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate?
3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate has a molecular weight of 899.79 g/mol, XLogP of 13.30, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate is sourced from PubChem (CID 122661363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).