3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol

C14H19FO2S — CID 104793199

IUPAC3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol
SMILESCOc1cccc(CC2(O)CCCSC2C)c1F
InChIInChI=1S/C14H19FO2S/c1-10-14(16,7-4-8-18-10)9-11-5-3-6-12(17-2)13(11)15/h3,5-6,10,16H,4,7-9H2,1-2H3
InChIKeyMPEJIOIBGRKVPQ-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.02
Rot. Bonds3

About 3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol

3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol (PubChem CID 104793199) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol.

Molecular Properties

Compound Name3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol
PubChem CID104793199
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Name3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol
SMILESCOc1cccc(CC2(O)CCCSC2C)c1F
InChIInChI=1S/C14H19FO2S/c1-10-14(16,7-4-8-18-10)9-11-5-3-6-12(17-2)13(11)15/h3,5-6,10,16H,4,7-9H2,1-2H3
InChIKeyMPEJIOIBGRKVPQ-UHFFFAOYSA-N
XLogP3.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol?
The IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol (CID 104793199) is 3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol.
What is the SMILES notation for 3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol?
The canonical SMILES for 3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol is COc1cccc(CC2(O)CCCSC2C)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol?
The InChIKey is MPEJIOIBGRKVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-10-14(16,7-4-8-18-10)9-11-5-3-6-12(17-2)13(11)15/h3,5-6,10,16H,4,7-9H2,1-2H3.
What are the key properties of 3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol?
3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol has a molecular weight of 270.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylthian-3-ol is sourced from PubChem (CID 104793199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).