[4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite

C18H23F5OS — CID 54183500

IUPAC[4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite
SMILESCCCCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1
InChIInChI=1S/C18H23F5OS/c1-2-3-12-24-15-8-4-13(5-9-15)17(19,20)18(21,22)14-6-10-16(25-23)11-7-14/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3
InChIKeyPDMYUGADGBSTPJ-UHFFFAOYSA-N
MW382.44 g/mol
LogP6.77
Rot. Bonds8

About [4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite

[4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite (PubChem CID 54183500) has the molecular formula C18H23F5OS and a molecular weight of 382.44 g/mol. Its IUPAC name is [4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite
PubChem CID54183500
Molecular FormulaC18H23F5OS
Molecular Weight382.44 g/mol
Exact Mass382.14
IUPAC Name[4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite
SMILESCCCCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1
InChIInChI=1S/C18H23F5OS/c1-2-3-12-24-15-8-4-13(5-9-15)17(19,20)18(21,22)14-6-10-16(25-23)11-7-14/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3
InChIKeyPDMYUGADGBSTPJ-UHFFFAOYSA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite 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 [4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite?
The IUPAC name of [4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite (CID 54183500) is [4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite.
What is the SMILES notation for [4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite?
The canonical SMILES for [4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite is CCCCOC1CCC(C(F)(F)C(F)(F)c2ccc(SF)cc2)CC1.
What is the InChIKey of [4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite?
The InChIKey is PDMYUGADGBSTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5OS/c1-2-3-12-24-15-8-4-13(5-9-15)17(19,20)18(21,22)14-6-10-16(25-23)11-7-14/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3.
What are the key properties of [4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite?
[4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite has a molecular weight of 382.44 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-butoxycyclohexyl)-1,1,2,2-tetrafluoroethyl]phenyl] thiohypofluorite is sourced from PubChem (CID 54183500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).