3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol

C14H19FO2S — CID 103395055

IUPAC3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol
SMILESCOc1ccc(C2(O)CSCCC2(C)C)c(F)c1
InChIInChI=1S/C14H19FO2S/c1-13(2)6-7-18-9-14(13,16)11-5-4-10(17-3)8-12(11)15/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyMPDLIXGMKLPUHT-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.18
Rot. Bonds2

About 3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol

3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol (PubChem CID 103395055) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol
PubChem CID103395055
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol
SMILESCOc1ccc(C2(O)CSCCC2(C)C)c(F)c1
InChIInChI=1S/C14H19FO2S/c1-13(2)6-7-18-9-14(13,16)11-5-4-10(17-3)8-12(11)15/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyMPDLIXGMKLPUHT-UHFFFAOYSA-N
XLogP3.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol (CID 103395055) is 3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol is COc1ccc(C2(O)CSCCC2(C)C)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol?
The InChIKey is MPDLIXGMKLPUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-13(2)6-7-18-9-14(13,16)11-5-4-10(17-3)8-12(11)15/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol?
3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol has a molecular weight of 270.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol is sourced from PubChem (CID 103395055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).