3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane

C22H27FO2S — CID 19764785

IUPAC3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane
SMILESCOC1(c2cc(F)cc(Sc3ccc(C(C)(C)C)cc3)c2)CCOC1C
InChIInChI=1S/C22H27FO2S/c1-15-22(24-5,10-11-25-15)17-12-18(23)14-20(13-17)26-19-8-6-16(7-9-19)21(2,3)4/h6-9,12-15H,10-11H2,1-5H3
InChIKeyFONMXPUCXDJPNK-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.92
Rot. Bonds4

About 3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane

3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane (PubChem CID 19764785) has the molecular formula C22H27FO2S and a molecular weight of 374.52 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane
PubChem CID19764785
Molecular FormulaC22H27FO2S
Molecular Weight374.52 g/mol
Exact Mass374.17
IUPAC Name3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane
SMILESCOC1(c2cc(F)cc(Sc3ccc(C(C)(C)C)cc3)c2)CCOC1C
InChIInChI=1S/C22H27FO2S/c1-15-22(24-5,10-11-25-15)17-12-18(23)14-20(13-17)26-19-8-6-16(7-9-19)21(2,3)4/h6-9,12-15H,10-11H2,1-5H3
InChIKeyFONMXPUCXDJPNK-UHFFFAOYSA-N
XLogP5.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane?
The IUPAC name of 3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane (CID 19764785) is 3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane is COC1(c2cc(F)cc(Sc3ccc(C(C)(C)C)cc3)c2)CCOC1C.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane?
The InChIKey is FONMXPUCXDJPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO2S/c1-15-22(24-5,10-11-25-15)17-12-18(23)14-20(13-17)26-19-8-6-16(7-9-19)21(2,3)4/h6-9,12-15H,10-11H2,1-5H3.
What are the key properties of 3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane?
3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane has a molecular weight of 374.52 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane is sourced from PubChem (CID 19764785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).