2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane

C19H21FO3S2 — CID 138973395

IUPAC2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane
SMILESCOc1cc(C2(c3ccc(F)cc3)SCCCS2)cc(OC)c1OC
InChIInChI=1S/C19H21FO3S2/c1-21-16-11-14(12-17(22-2)18(16)23-3)19(24-9-4-10-25-19)13-5-7-15(20)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyFNVIRLIJANKQSG-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.92
Rot. Bonds5

About 2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane

2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane (PubChem CID 138973395) has the molecular formula C19H21FO3S2 and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane
PubChem CID138973395
Molecular FormulaC19H21FO3S2
Molecular Weight380.51 g/mol
Exact Mass380.09
IUPAC Name2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane
SMILESCOc1cc(C2(c3ccc(F)cc3)SCCCS2)cc(OC)c1OC
InChIInChI=1S/C19H21FO3S2/c1-21-16-11-14(12-17(22-2)18(16)23-3)19(24-9-4-10-25-19)13-5-7-15(20)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyFNVIRLIJANKQSG-UHFFFAOYSA-N
XLogP4.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane?
The IUPAC name of 2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane (CID 138973395) is 2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane?
The canonical SMILES for 2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane is COc1cc(C2(c3ccc(F)cc3)SCCCS2)cc(OC)c1OC.
What is the InChIKey of 2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane?
The InChIKey is FNVIRLIJANKQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3S2/c1-21-16-11-14(12-17(22-2)18(16)23-3)19(24-9-4-10-25-19)13-5-7-15(20)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane?
2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane has a molecular weight of 380.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiane is sourced from PubChem (CID 138973395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).