[2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol

C16H12F2O2S2 — CID 137421735

IUPAC[2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol
SMILESOCc1c(F)c(-c2cccs2)c(CO)c(F)c1-c1cccs1
InChIInChI=1S/C16H12F2O2S2/c17-15-10(8-20)14(12-4-2-6-22-12)16(18)9(7-19)13(15)11-3-1-5-21-11/h1-6,19-20H,7-8H2
InChIKeyOJLZIRBMAVCELE-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.41
Rot. Bonds4

About [2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol

[2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol (PubChem CID 137421735) has the molecular formula C16H12F2O2S2 and a molecular weight of 338.40 g/mol. Its IUPAC name is [2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol.

Molecular Properties

Compound Name[2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol
PubChem CID137421735
Molecular FormulaC16H12F2O2S2
Molecular Weight338.40 g/mol
Exact Mass338.02
IUPAC Name[2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol
SMILESOCc1c(F)c(-c2cccs2)c(CO)c(F)c1-c1cccs1
InChIInChI=1S/C16H12F2O2S2/c17-15-10(8-20)14(12-4-2-6-22-12)16(18)9(7-19)13(15)11-3-1-5-21-11/h1-6,19-20H,7-8H2
InChIKeyOJLZIRBMAVCELE-UHFFFAOYSA-N
XLogP4.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol?
The IUPAC name of [2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol (CID 137421735) is [2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol.
What is the SMILES notation for [2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol?
The canonical SMILES for [2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol is OCc1c(F)c(-c2cccs2)c(CO)c(F)c1-c1cccs1.
What is the InChIKey of [2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol?
The InChIKey is OJLZIRBMAVCELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O2S2/c17-15-10(8-20)14(12-4-2-6-22-12)16(18)9(7-19)13(15)11-3-1-5-21-11/h1-6,19-20H,7-8H2.
What are the key properties of [2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol?
[2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol has a molecular weight of 338.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-(hydroxymethyl)-3,6-dithiophen-2-ylphenyl]methanol is sourced from PubChem (CID 137421735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).