3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol

C24H8F42OS2 — CID 21315344

IUPAC3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol
SMILESOCCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H8F42OS2/c25-5(26,9(33,34)13(41,42)17(49,50)21(57,58)59)7(29,30)11(37,38)15(45,46)19(53,54)23(63,64)68-3-4(1-2-67)69-24(65,66)20(55,56)16(47,48)12(39,40)8(31,32)6(27,28)10(35,36)14(43,44)18(51,52)22(60,61)62/h4,67H,1-3H2
InChIKeyHTCYLXXLNMPHTR-UHFFFAOYSA-N
MW1174.38 g/mol
LogP14.68
Rot. Bonds23

About 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol

3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol (PubChem CID 21315344) has the molecular formula C24H8F42OS2 and a molecular weight of 1174.38 g/mol. Its IUPAC name is 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol
PubChem CID21315344
Molecular FormulaC24H8F42OS2
Molecular Weight1174.38 g/mol
Exact Mass1173.93
IUPAC Name3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol
SMILESOCCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H8F42OS2/c25-5(26,9(33,34)13(41,42)17(49,50)21(57,58)59)7(29,30)11(37,38)15(45,46)19(53,54)23(63,64)68-3-4(1-2-67)69-24(65,66)20(55,56)16(47,48)12(39,40)8(31,32)6(27,28)10(35,36)14(43,44)18(51,52)22(60,61)62/h4,67H,1-3H2
InChIKeyHTCYLXXLNMPHTR-UHFFFAOYSA-N
XLogP14.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.38
LogP ≤ 514.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol with MolForge

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Related Compounds

5,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)hexan-1-ol
CID 21315345
2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)-3-iodopropan-1-ol
CID 19905811
3,4-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)butan-1-ol
CID 88797702
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CID 90696094
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CID 132515379
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-henicosafluoro-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)pentadecan-1-ol
CID 122214723
2,2-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylmethyl)oxetane
CID 19905808
2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetonitrile
CID 154277019
1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)butane;hydrate
CID 86747578

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol?
The IUPAC name of 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol (CID 21315344) is 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol.
What is the SMILES notation for 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol?
The canonical SMILES for 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol is OCCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol?
The InChIKey is HTCYLXXLNMPHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8F42OS2/c25-5(26,9(33,34)13(41,42)17(49,50)21(57,58)59)7(29,30)11(37,38)15(45,46)19(53,54)23(63,64)68-3-4(1-2-67)69-24(65,66)20(55,56)16(47,48)12(39,40)8(31,32)6(27,28)10(35,36)14(43,44)18(51,52)22(60,61)62/h4,67H,1-3H2.
What are the key properties of 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol?
3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol has a molecular weight of 1174.38 g/mol, XLogP of 14.68, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)butan-1-ol is sourced from PubChem (CID 21315344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).