3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol

C15H21FO2S — CID 104793200

IUPAC3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol
SMILESCOc1cccc(CC2(O)CSCCC2(C)C)c1F
InChIInChI=1S/C15H21FO2S/c1-14(2)7-8-19-10-15(14,17)9-11-5-4-6-12(18-3)13(11)16/h4-6,17H,7-10H2,1-3H3
InChIKeyDDEGJGMFWURAQG-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.27
Rot. Bonds3

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

3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol (PubChem CID 104793200) has the molecular formula C15H21FO2S and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol
PubChem CID104793200
Molecular FormulaC15H21FO2S
Molecular Weight284.40 g/mol
Exact Mass284.12
IUPAC Name3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol
SMILESCOc1cccc(CC2(O)CSCCC2(C)C)c1F
InChIInChI=1S/C15H21FO2S/c1-14(2)7-8-19-10-15(14,17)9-11-5-4-6-12(18-3)13(11)16/h4-6,17H,7-10H2,1-3H3
InChIKeyDDEGJGMFWURAQG-UHFFFAOYSA-N
XLogP3.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.27
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]-4,4-dimethylthian-3-ol?
The IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol (CID 104793200) is 3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol is COc1cccc(CC2(O)CSCCC2(C)C)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol?
The InChIKey is DDEGJGMFWURAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO2S/c1-14(2)7-8-19-10-15(14,17)9-11-5-4-6-12(18-3)13(11)16/h4-6,17H,7-10H2,1-3H3.
What are the key properties of 3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol?
3-[(2-fluoro-3-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol has a molecular weight of 284.40 g/mol, XLogP of 3.27, 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]-4,4-dimethylthian-3-ol is sourced from PubChem (CID 104793200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).