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

C25H9F42IOS2 — CID 19905811

IUPAC2,2-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
SMILESOCC(CI)(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)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
InChIInChI=1S/C25H9F42IOS2/c26-6(27,10(34,35)14(42,43)18(50,51)22(58,59)60)8(30,31)12(38,39)16(46,47)20(54,55)24(64,65)70-3-5(1-68,2-69)4-71-25(66,67)21(56,57)17(48,49)13(40,41)9(32,33)7(28,29)11(36,37)15(44,45)19(52,53)23(61,62)63/h69H,1-4H2
InChIKeyIDBNXLHNJZEHQX-UHFFFAOYSA-N
MW1314.30 g/mol
LogP15.34
Rot. Bonds24

About 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

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 (PubChem CID 19905811) has the molecular formula C25H9F42IOS2 and a molecular weight of 1314.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID19905811
Molecular FormulaC25H9F42IOS2
Molecular Weight1314.30 g/mol
Exact Mass1313.85
IUPAC Name2,2-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
SMILESOCC(CI)(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)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
InChIInChI=1S/C25H9F42IOS2/c26-6(27,10(34,35)14(42,43)18(50,51)22(58,59)60)8(30,31)12(38,39)16(46,47)20(54,55)24(64,65)70-3-5(1-68,2-69)4-71-25(66,67)21(56,57)17(48,49)13(40,41)9(32,33)7(28,29)11(36,37)15(44,45)19(52,53)23(61,62)63/h69H,1-4H2
InChIKeyIDBNXLHNJZEHQX-UHFFFAOYSA-N
XLogP15.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001314.30
LogP ≤ 515.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
2-ethyl-2-(iodomethyl)propane-1,3-diol
CID 118585787
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
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
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
CID 172708323
3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol
CID 102262025
2,2,3,3,4,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-5-(fluoromethyl)undecan-1-ol
CID 162548788
guanidine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-10-iododecane
CID 174886297
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-11-methylsulfanylundecane
CID 126510375

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCC(CI)(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)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.
What is the InChIKey of 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?
The InChIKey is IDBNXLHNJZEHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H9F42IOS2/c26-6(27,10(34,35)14(42,43)18(50,51)22(58,59)60)8(30,31)12(38,39)16(46,47)20(54,55)24(64,65)70-3-5(1-68,2-69)4-71-25(66,67)21(56,57)17(48,49)13(40,41)9(32,33)7(28,29)11(36,37)15(44,45)19(52,53)23(61,62)63/h69H,1-4H2.
What are the key properties of 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?
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 has a molecular weight of 1314.30 g/mol, XLogP of 15.34, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19905811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).