2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol

C13H16F2OS2 — CID 114931629

IUPAC2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
SMILESCC1SCCSC1C(O)Cc1c(F)cccc1F
InChIInChI=1S/C13H16F2OS2/c1-8-13(18-6-5-17-8)12(16)7-9-10(14)3-2-4-11(9)15/h2-4,8,12-13,16H,5-7H2,1H3
InChIKeyRXBMXTIJTKYYKT-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.11
Rot. Bonds3

About 2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol

2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol (PubChem CID 114931629) has the molecular formula C13H16F2OS2 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
PubChem CID114931629
Molecular FormulaC13H16F2OS2
Molecular Weight290.40 g/mol
Exact Mass290.06
IUPAC Name2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
SMILESCC1SCCSC1C(O)Cc1c(F)cccc1F
InChIInChI=1S/C13H16F2OS2/c1-8-13(18-6-5-17-8)12(16)7-9-10(14)3-2-4-11(9)15/h2-4,8,12-13,16H,5-7H2,1H3
InChIKeyRXBMXTIJTKYYKT-UHFFFAOYSA-N
XLogP3.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 105259734
2-(3-methoxyphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
CID 113299385
2-(2,3-difluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386935
N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387328
2-(2,3-difluorophenyl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387174
[2-(2-bromo-3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 105259504
N-[1-(2,6-difluorophenyl)propan-2-yl]-2-methylthian-3-amine
CID 79957855
N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387355
2-(2,6-difluorophenyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanol
CID 115838834
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
CID 115386246
1-(2,6-difluorophenyl)butane-2,3-diol
CID 103452859
2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386594

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
The IUPAC name of 2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol (CID 114931629) is 2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol is CC1SCCSC1C(O)Cc1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
The InChIKey is RXBMXTIJTKYYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2OS2/c1-8-13(18-6-5-17-8)12(16)7-9-10(14)3-2-4-11(9)15/h2-4,8,12-13,16H,5-7H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol has a molecular weight of 290.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol is sourced from PubChem (CID 114931629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).