3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol

C13H17FO2S — CID 79951569

IUPAC3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol
SMILESCOc1ccc(C2(O)CCCSC2C)cc1F
InChIInChI=1S/C13H17FO2S/c1-9-13(15,6-3-7-17-9)10-4-5-12(16-2)11(14)8-10/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyPSQPZBPRDLGRBG-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.94
Rot. Bonds2

About 3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol

3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol (PubChem CID 79951569) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol
PubChem CID79951569
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol
SMILESCOc1ccc(C2(O)CCCSC2C)cc1F
InChIInChI=1S/C13H17FO2S/c1-9-13(15,6-3-7-17-9)10-4-5-12(16-2)11(14)8-10/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyPSQPZBPRDLGRBG-UHFFFAOYSA-N
XLogP2.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol (CID 79951569) is 3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol is COc1ccc(C2(O)CCCSC2C)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol?
The InChIKey is PSQPZBPRDLGRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-9-13(15,6-3-7-17-9)10-4-5-12(16-2)11(14)8-10/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol?
3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol has a molecular weight of 256.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-2-methylthian-3-ol is sourced from PubChem (CID 79951569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).