1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol

C12H15FOS2 — CID 79973042

IUPAC1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol
SMILESCc1cc(F)cc(C(O)C2CSCCS2)c1
InChIInChI=1S/C12H15FOS2/c1-8-4-9(6-10(13)5-8)12(14)11-7-15-2-3-16-11/h4-6,11-12,14H,2-3,7H2,1H3
InChIKeyOZWYCQSWRXJRFY-UHFFFAOYSA-N
MW258.38 g/mol
LogP3.02
Rot. Bonds2

About 1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol

1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol (PubChem CID 79973042) has the molecular formula C12H15FOS2 and a molecular weight of 258.38 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol.

Molecular Properties

Compound Name1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol
PubChem CID79973042
Molecular FormulaC12H15FOS2
Molecular Weight258.38 g/mol
Exact Mass258.05
IUPAC Name1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol
SMILESCc1cc(F)cc(C(O)C2CSCCS2)c1
InChIInChI=1S/C12H15FOS2/c1-8-4-9(6-10(13)5-8)12(14)11-7-15-2-3-16-11/h4-6,11-12,14H,2-3,7H2,1H3
InChIKeyOZWYCQSWRXJRFY-UHFFFAOYSA-N
XLogP3.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)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-5-methylphenyl)methyl]hydrazine
CID 105249449
(3,5-difluorophenyl)-(1,4-dithian-2-yl)methanamine
CID 79971780
1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol
CID 79973431
1,4-dithian-2-yl-(3-methoxyphenyl)methanol
CID 79972446
1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol
CID 130905277
cycloheptyl-(3-fluoro-5-methylphenyl)methanol
CID 79703242
(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol
CID 79971926
1,4-dithian-2-yl-(4-methyl-1,3-thiazol-5-yl)methanol
CID 164650935
(2,3-difluorophenyl)-(1,4-dithian-2-yl)methanol
CID 79973241
(3,5-difluorophenyl)-(4-methylthiomorpholin-3-yl)methanol
CID 103595528
(3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol
CID 115386239
(3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol
CID 79963902

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol?
The IUPAC name of 1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol (CID 79973042) is 1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol.
What is the SMILES notation for 1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol?
The canonical SMILES for 1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol is Cc1cc(F)cc(C(O)C2CSCCS2)c1.
What is the InChIKey of 1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol?
The InChIKey is OZWYCQSWRXJRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FOS2/c1-8-4-9(6-10(13)5-8)12(14)11-7-15-2-3-16-11/h4-6,11-12,14H,2-3,7H2,1H3.
What are the key properties of 1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol?
1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol has a molecular weight of 258.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol is sourced from PubChem (CID 79973042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).