3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane

C20H20F4O3S2 — CID 157377489

IUPAC3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane
SMILESFc1cccc(SCC2(F)COC2)c1.O=S(CC1(F)COC1)c1cccc(F)c1
InChIInChI=1S/C10H10F2O2S.C10H10F2OS/c11-8-2-1-3-9(4-8)15(13)7-10(12)5-14-6-10;11-8-2-1-3-9(4-8)14-7-10(12)5-13-6-10/h1-4H,5-7H2;1-4H,5-7H2
InChIKeyBKMINOBDNITVGH-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.33
Rot. Bonds6

About 3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane

3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane (PubChem CID 157377489) has the molecular formula C20H20F4O3S2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane.

Molecular Properties

Compound Name3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane
PubChem CID157377489
Molecular FormulaC20H20F4O3S2
Molecular Weight448.50 g/mol
Exact Mass448.08
IUPAC Name3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane
SMILESFc1cccc(SCC2(F)COC2)c1.O=S(CC1(F)COC1)c1cccc(F)c1
InChIInChI=1S/C10H10F2O2S.C10H10F2OS/c11-8-2-1-3-9(4-8)15(13)7-10(12)5-14-6-10;11-8-2-1-3-9(4-8)14-7-10(12)5-13-6-10/h1-4H,5-7H2;1-4H,5-7H2
InChIKeyBKMINOBDNITVGH-UHFFFAOYSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane?
The IUPAC name of 3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane (CID 157377489) is 3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane.
What is the SMILES notation for 3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane?
The canonical SMILES for 3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane is Fc1cccc(SCC2(F)COC2)c1.O=S(CC1(F)COC1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane?
The InChIKey is BKMINOBDNITVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2S.C10H10F2OS/c11-8-2-1-3-9(4-8)15(13)7-10(12)5-14-6-10;11-8-2-1-3-9(4-8)14-7-10(12)5-13-6-10/h1-4H,5-7H2;1-4H,5-7H2.
What are the key properties of 3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane?
3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane has a molecular weight of 448.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[(3-fluorophenyl)sulfanylmethyl]oxetane;3-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]oxetane is sourced from PubChem (CID 157377489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).