4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol

C22H27FO2S — CID 19764774

IUPAC4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol
SMILESCC1CC(O)(c2cc(F)cc(Sc3ccc(C(C)(C)C)cc3)c2)CCO1
InChIInChI=1S/C22H27FO2S/c1-15-14-22(24,9-10-25-15)17-11-18(23)13-20(12-17)26-19-7-5-16(6-8-19)21(2,3)4/h5-8,11-13,15,24H,9-10,14H2,1-4H3
InChIKeySJWLMYGMBYJMGV-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.66
Rot. Bonds3

About 4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol

4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol (PubChem CID 19764774) has the molecular formula C22H27FO2S and a molecular weight of 374.52 g/mol. Its IUPAC name is 4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol.

Molecular Properties

Compound Name4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol
PubChem CID19764774
Molecular FormulaC22H27FO2S
Molecular Weight374.52 g/mol
Exact Mass374.17
IUPAC Name4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol
SMILESCC1CC(O)(c2cc(F)cc(Sc3ccc(C(C)(C)C)cc3)c2)CCO1
InChIInChI=1S/C22H27FO2S/c1-15-14-22(24,9-10-25-15)17-11-18(23)13-20(12-17)26-19-7-5-16(6-8-19)21(2,3)4/h5-8,11-13,15,24H,9-10,14H2,1-4H3
InChIKeySJWLMYGMBYJMGV-UHFFFAOYSA-N
XLogP5.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-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 4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol?
The IUPAC name of 4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol (CID 19764774) is 4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol.
What is the SMILES notation for 4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol?
The canonical SMILES for 4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol is CC1CC(O)(c2cc(F)cc(Sc3ccc(C(C)(C)C)cc3)c2)CCO1.
What is the InChIKey of 4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol?
The InChIKey is SJWLMYGMBYJMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO2S/c1-15-14-22(24,9-10-25-15)17-11-18(23)13-20(12-17)26-19-7-5-16(6-8-19)21(2,3)4/h5-8,11-13,15,24H,9-10,14H2,1-4H3.
What are the key properties of 4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol?
4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol has a molecular weight of 374.52 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol is sourced from PubChem (CID 19764774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).