1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol

C14H22F8O2S — CID 89295095

IUPAC1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol
SMILESCC(F)(CCCOCC(O)CSCCC(C)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H22F8O2S/c1-11(15,13(17,18)19)4-3-6-24-8-10(23)9-25-7-5-12(2,16)14(20,21)22/h10,23H,3-9H2,1-2H3
InChIKeyAWVFRHXEIMJXCS-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.85
Rot. Bonds11

About 1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol

1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol (PubChem CID 89295095) has the molecular formula C14H22F8O2S and a molecular weight of 406.38 g/mol. Its IUPAC name is 1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol
PubChem CID89295095
Molecular FormulaC14H22F8O2S
Molecular Weight406.38 g/mol
Exact Mass406.12
IUPAC Name1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol
SMILESCC(F)(CCCOCC(O)CSCCC(C)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H22F8O2S/c1-11(15,13(17,18)19)4-3-6-24-8-10(23)9-25-7-5-12(2,16)14(20,21)22/h10,23H,3-9H2,1-2H3
InChIKeyAWVFRHXEIMJXCS-UHFFFAOYSA-N
XLogP4.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol (CID 89295095) is 1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol is CC(F)(CCCOCC(O)CSCCC(C)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol?
The InChIKey is AWVFRHXEIMJXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F8O2S/c1-11(15,13(17,18)19)4-3-6-24-8-10(23)9-25-7-5-12(2,16)14(20,21)22/h10,23H,3-9H2,1-2H3.
What are the key properties of 1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol?
1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol has a molecular weight of 406.38 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 89295095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).