3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol

C12H14F2OS — CID 79949457

IUPAC3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol
SMILESCC1CC(O)(Cc2cccc(F)c2F)CS1
InChIInChI=1S/C12H14F2OS/c1-8-5-12(15,7-16-8)6-9-3-2-4-10(13)11(9)14/h2-4,8,15H,5-7H2,1H3
InChIKeyMQIXFWJIEPVPQL-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.76
Rot. Bonds2

About 3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol

3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol (PubChem CID 79949457) has the molecular formula C12H14F2OS and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol
PubChem CID79949457
Molecular FormulaC12H14F2OS
Molecular Weight244.31 g/mol
Exact Mass244.07
IUPAC Name3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol
SMILESCC1CC(O)(Cc2cccc(F)c2F)CS1
InChIInChI=1S/C12H14F2OS/c1-8-5-12(15,7-16-8)6-9-3-2-4-10(13)11(9)14/h2-4,8,15H,5-7H2,1H3
InChIKeyMQIXFWJIEPVPQL-UHFFFAOYSA-N
XLogP2.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171961736
1-[(2,3-difluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 65147733
3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961738
4-[(2,3-difluorophenyl)methyl]-1-ethylpiperidin-4-ol
CID 65147067
3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol
CID 131067612
4-[(2,3-difluorophenyl)methyl]azepan-4-ol
CID 103982867
2-[(2,3-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401287
1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400694
1-[(2-chloro-3-fluorophenyl)methyl]-3-methylcyclopentan-1-ol
CID 112653078
1-[(2,3-difluorophenyl)methyl]-2-ethylcyclohexan-1-ol
CID 65149328
3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955680
1-(2,3-difluorophenyl)-2-methylcyclopropan-1-ol
CID 79332533

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol (CID 79949457) is 3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol is CC1CC(O)(Cc2cccc(F)c2F)CS1.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol?
The InChIKey is MQIXFWJIEPVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2OS/c1-8-5-12(15,7-16-8)6-9-3-2-4-10(13)11(9)14/h2-4,8,15H,5-7H2,1H3.
What are the key properties of 3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol?
3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol has a molecular weight of 244.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol is sourced from PubChem (CID 79949457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).