5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol

C22H22F4O2S2 — CID 73056720

IUPAC5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol
SMILESC=CCCC1(C(F)(F)Sc2ccccc2)CCC(O)(C(F)(F)Sc2ccccc2)O1
InChIInChI=1S/C22H22F4O2S2/c1-2-3-14-19(21(23,24)29-17-10-6-4-7-11-17)15-16-20(27,28-19)22(25,26)30-18-12-8-5-9-13-18/h2,4-13,27H,1,3,14-16H2
InChIKeyIRTSAHAPGUNBCZ-UHFFFAOYSA-N
MW458.54 g/mol
LogP6.96
Rot. Bonds9

About 5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol

5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol (PubChem CID 73056720) has the molecular formula C22H22F4O2S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol.

Molecular Properties

Compound Name5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol
PubChem CID73056720
Molecular FormulaC22H22F4O2S2
Molecular Weight458.54 g/mol
Exact Mass458.10
IUPAC Name5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol
SMILESC=CCCC1(C(F)(F)Sc2ccccc2)CCC(O)(C(F)(F)Sc2ccccc2)O1
InChIInChI=1S/C22H22F4O2S2/c1-2-3-14-19(21(23,24)29-17-10-6-4-7-11-17)15-16-20(27,28-19)22(25,26)30-18-12-8-5-9-13-18/h2,4-13,27H,1,3,14-16H2
InChIKeyIRTSAHAPGUNBCZ-UHFFFAOYSA-N
XLogP6.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Phenylethyl)-4-phenylsulfanyl-2-(trifluoromethyl)oxolan-2-ol
CID 9976306
1-(1,1,2,2-Tetrafluoro-2-phenylsulfanylethyl)cyclohexan-1-ol
CID 54771880

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol?
The IUPAC name of 5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol (CID 73056720) is 5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol.
What is the SMILES notation for 5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol?
The canonical SMILES for 5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol is C=CCCC1(C(F)(F)Sc2ccccc2)CCC(O)(C(F)(F)Sc2ccccc2)O1.
What is the InChIKey of 5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol?
The InChIKey is IRTSAHAPGUNBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4O2S2/c1-2-3-14-19(21(23,24)29-17-10-6-4-7-11-17)15-16-20(27,28-19)22(25,26)30-18-12-8-5-9-13-18/h2,4-13,27H,1,3,14-16H2.
What are the key properties of 5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol?
5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol has a molecular weight of 458.54 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2,5-bis[difluoro(phenylsulfanyl)methyl]oxolan-2-ol is sourced from PubChem (CID 73056720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).