1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol

C12H15FO2S2 — CID 79973431

IUPAC1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)C2CSCCS2)cc1F
InChIInChI=1S/C12H15FO2S2/c1-15-10-3-2-8(6-9(10)13)12(14)11-7-16-4-5-17-11/h2-3,6,11-12,14H,4-5,7H2,1H3
InChIKeyKLZQTXOMTKQVOQ-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.72
Rot. Bonds3

About 1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol

1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol (PubChem CID 79973431) has the molecular formula C12H15FO2S2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol.

Molecular Properties

Compound Name1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol
PubChem CID79973431
Molecular FormulaC12H15FO2S2
Molecular Weight274.38 g/mol
Exact Mass274.05
IUPAC Name1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)C2CSCCS2)cc1F
InChIInChI=1S/C12H15FO2S2/c1-15-10-3-2-8(6-9(10)13)12(14)11-7-16-4-5-17-11/h2-3,6,11-12,14H,4-5,7H2,1H3
InChIKeyKLZQTXOMTKQVOQ-UHFFFAOYSA-N
XLogP2.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methyl]hydrazine
CID 105249366
(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol
CID 79971926
(4,4-difluorocyclohexyl)-(3-fluoro-4-methoxyphenyl)methanol
CID 105095417
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 97052813
(1R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 83000611
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
(1R,2S)-2-amino-1-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 171161937
(1R,2S)-2-amino-1-cyclobutyl-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 171161939
4-(dichloromethyl)-2-fluoro-1-methoxybenzene
CID 150361147
(3-fluoro-4-methoxyphenyl)-(1,2,3,4-tetrahydroquinolin-2-yl)methanol
CID 65101161
2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetamide
CID 65101692

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol?
The IUPAC name of 1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol (CID 79973431) is 1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol.
What is the SMILES notation for 1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol?
The canonical SMILES for 1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol is COc1ccc(C(O)C2CSCCS2)cc1F.
What is the InChIKey of 1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol?
The InChIKey is KLZQTXOMTKQVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S2/c1-15-10-3-2-8(6-9(10)13)12(14)11-7-16-4-5-17-11/h2-3,6,11-12,14H,4-5,7H2,1H3.
What are the key properties of 1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol?
1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol has a molecular weight of 274.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol is sourced from PubChem (CID 79973431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).