1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol

C22H28F12O2S2 — CID 161272157

IUPAC1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
SMILESOC(CC1CC2CC(S)C1C2)(C(F)(F)F)C(F)(F)F.OC(CC1CC2CC1CC2S)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C11H14F6OS/c12-10(13,14)9(18,11(15,16)17)4-7-2-6-1-5(7)3-8(6)19;12-10(13,14)9(18,11(15,16)17)4-6-1-5-2-7(6)8(19)3-5/h2*5-8,18-19H,1-4H2
InChIKeyVDYQOKMOBFMWMF-UHFFFAOYSA-N
MW616.57 g/mol
LogP7.15
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol (PubChem CID 161272157) has the molecular formula C22H28F12O2S2 and a molecular weight of 616.57 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
PubChem CID161272157
Molecular FormulaC22H28F12O2S2
Molecular Weight616.57 g/mol
Exact Mass616.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol
SMILESOC(CC1CC2CC(S)C1C2)(C(F)(F)F)C(F)(F)F.OC(CC1CC2CC1CC2S)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C11H14F6OS/c12-10(13,14)9(18,11(15,16)17)4-7-2-6-1-5(7)3-8(6)19;12-10(13,14)9(18,11(15,16)17)4-6-1-5-2-7(6)8(19)3-5/h2*5-8,18-19H,1-4H2
InChIKeyVDYQOKMOBFMWMF-UHFFFAOYSA-N
XLogP7.15
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol (CID 161272157) is 1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol is OC(CC1CC2CC(S)C1C2)(C(F)(F)F)C(F)(F)F.OC(CC1CC2CC1CC2S)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol?
The InChIKey is VDYQOKMOBFMWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14F6OS/c12-10(13,14)9(18,11(15,16)17)4-7-2-6-1-5(7)3-8(6)19;12-10(13,14)9(18,11(15,16)17)4-6-1-5-2-7(6)8(19)3-5/h2*5-8,18-19H,1-4H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol has a molecular weight of 616.57 g/mol, XLogP of 7.15, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[(5-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[(6-sulfanyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol is sourced from PubChem (CID 161272157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).