1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane

C23H20F30O7S4 — CID 157475648

IUPAC1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane
SMILESFC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F.OC(CS)C(O)CS.OC(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(O)CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H10F20O4S2.C5F10O.C4H10O2S2/c15-5(37-13(31,32)9(21,22)11(25,26)27)7(17,18)39-1-3(35)4(36)2-40-8(19,20)6(16)38-14(33,34)10(23,24)12(28,29)30;6-1(7)2(8)16-5(14,15)3(9,10)4(11,12)13;5-3(1-7)4(6)2-8/h3-6,35-36H,1-2H2;;3-8H,1-2H2
InChIKeyBVOFMYXHJMAIBH-UHFFFAOYSA-N
MW1106.61 g/mol
LogP9.96
Rot. Bonds21

About 1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane

1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane (PubChem CID 157475648) has the molecular formula C23H20F30O7S4 and a molecular weight of 1106.61 g/mol. Its IUPAC name is 1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane.

Molecular Properties

Compound Name1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane
PubChem CID157475648
Molecular FormulaC23H20F30O7S4
Molecular Weight1106.61 g/mol
Exact Mass1105.96
IUPAC Name1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane
SMILESFC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F.OC(CS)C(O)CS.OC(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(O)CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H10F20O4S2.C5F10O.C4H10O2S2/c15-5(37-13(31,32)9(21,22)11(25,26)27)7(17,18)39-1-3(35)4(36)2-40-8(19,20)6(16)38-14(33,34)10(23,24)12(28,29)30;6-1(7)2(8)16-5(14,15)3(9,10)4(11,12)13;5-3(1-7)4(6)2-8/h3-6,35-36H,1-2H2;;3-8H,1-2H2
InChIKeyBVOFMYXHJMAIBH-UHFFFAOYSA-N
XLogP9.96
TPSA108.61 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001106.61
LogP ≤ 59.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane 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

1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol
CID 121432787
1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine
CID 162001095
1-(2-ethylsulfanyl-1,2,2-trifluoroethoxy)-1,1,2,2,3,3,3-heptafluoropropane
CID 163198787
1,1,2,2,3,3,4,4,5,5-decafluoro-1-(1,2,2-trifluoroethenoxy)-6-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]hexane
CID 175997125
1-(2-ethoxy-1,2,2-trifluoroethoxy)-1,1,2,2,3,3,4,4,5,5-decafluoro-5-(1,2,2-trifluoroethenoxy)pentane
CID 175997126
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31-trihexacontafluoro-31-(1,2,2-trifluoroethenoxy)hentriacontane
CID 175893093
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-(1,2,2-trifluoroethenoxy)octane
CID 19837350
methyl-oxo-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]phosphanium
CID 139483955
bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol
CID 157157622
2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,1,2,3,3,4,4,5,5,5-undecafluoropentane
CID 121433205
1-[difluoro(1,2,2-trifluoroethenoxy)methoxy]-1,1,2,2,3,3,3-heptafluoropropane
CID 175694142
1,1,2,2,3,3,4-heptafluoro-1-(1,2,2-trifluoroethenoxy)butane
CID 88901327

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane?
The IUPAC name of 1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane (CID 157475648) is 1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane.
What is the SMILES notation for 1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane?
The canonical SMILES for 1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane is FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F.OC(CS)C(O)CS.OC(CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)C(O)CSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane?
The InChIKey is BVOFMYXHJMAIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F20O4S2.C5F10O.C4H10O2S2/c15-5(37-13(31,32)9(21,22)11(25,26)27)7(17,18)39-1-3(35)4(36)2-40-8(19,20)6(16)38-14(33,34)10(23,24)12(28,29)30;6-1(7)2(8)16-5(14,15)3(9,10)4(11,12)13;5-3(1-7)4(6)2-8/h3-6,35-36H,1-2H2;;3-8H,1-2H2.
What are the key properties of 1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane?
1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane has a molecular weight of 1106.61 g/mol, XLogP of 9.96, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane is sourced from PubChem (CID 157475648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).