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

C14H19FO2S — CID 79955813

IUPAC3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol
SMILESCOc1ccc(C2(O)CSCCC2(C)C)cc1F
InChIInChI=1S/C14H19FO2S/c1-13(2)6-7-18-9-14(13,16)10-4-5-12(17-3)11(15)8-10/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyWFJZUFHPWTWIGJ-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.18
Rot. Bonds2

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

3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol (PubChem CID 79955813) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol
PubChem CID79955813
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol
SMILESCOc1ccc(C2(O)CSCCC2(C)C)cc1F
InChIInChI=1S/C14H19FO2S/c1-13(2)6-7-18-9-14(13,16)10-4-5-12(17-3)11(15)8-10/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyWFJZUFHPWTWIGJ-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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Related Compounds

2-(4-Methoxyphenyl)propan-2-ol
CID 81930
2-(4-Methoxyphenyl)pent-4-en-2-ol
CID 11217752
(E)-2-(4-methoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 10334995
1-[2-(4-Methoxyphenyl)-1,3-dithian-2-yl]propan-2-ol
CID 496467
2H-Thiopyran-4-ol, tetrahydro-3-((dimethylamino)methyl)-4-(4-methoxyphenyl)-, hydrochloride, trans-(+-)-
CID 3088842
2-(2-Fluoro-4-methoxyphenyl)-2-propanol
CID 13493844
(E)-2-(4-methoxyphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
CID 46202179
(E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 46202838
1,1,1-Trifluoro-2-(4-methoxyphenyl)propan-2-ol
CID 10867787
(R)-alpha-Methyl-alpha-(trifluoromethyl)-4-methoxybenzenemethanol
CID 25133091
(1S)-1-(4-fluorophenyl)-1-(4-methoxyphenyl)ethanol
CID 93324900
4,4,4-Trifluoro-2-(4-methoxyphenyl)butan-2-ol
CID 134968388

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol (CID 79955813) is 3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol is COc1ccc(C2(O)CSCCC2(C)C)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol?
The InChIKey is WFJZUFHPWTWIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-13(2)6-7-18-9-14(13,16)10-4-5-12(17-3)11(15)8-10/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol?
3-(3-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-(3-fluoro-4-methoxyphenyl)-4,4-dimethylthian-3-ol is sourced from PubChem (CID 79955813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).