(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol

C14H19FOS2 — CID 103345091

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol
SMILESCc1cc(C(O)C2CSC(C)C(C)S2)ccc1F
InChIInChI=1S/C14H19FOS2/c1-8-6-11(4-5-12(8)15)14(16)13-7-17-9(2)10(3)18-13/h4-6,9-10,13-14,16H,7H2,1-3H3
InChIKeyXKCKIYHPGFBHHU-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.79
Rot. Bonds2

About (5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol

(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol (PubChem CID 103345091) has the molecular formula C14H19FOS2 and a molecular weight of 286.44 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol
PubChem CID103345091
Molecular FormulaC14H19FOS2
Molecular Weight286.44 g/mol
Exact Mass286.09
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol
SMILESCc1cc(C(O)C2CSC(C)C(C)S2)ccc1F
InChIInChI=1S/C14H19FOS2/c1-8-6-11(4-5-12(8)15)14(16)13-7-17-9(2)10(3)18-13/h4-6,9-10,13-14,16H,7H2,1-3H3
InChIKeyXKCKIYHPGFBHHU-UHFFFAOYSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
CID 103345312
(3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
CID 103345266
(3-cyclobutylphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
CID 103345294
cyclopentyl-(4-fluoro-3-methylphenyl)methanol
CID 60929105
(4-fluoro-3-methylphenyl)-(4-propan-2-ylcyclohexyl)methanol
CID 65424893
(4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
CID 103345442
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
2,3-dihydro-1-benzothiophen-3-yl-(4-fluoro-3-methylphenyl)methanol
CID 105094086
(4-fluoro-3-methylphenyl)-piperidin-3-ylmethanol
CID 79023931
1-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 103345735
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 103345688
[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]hydrazine
CID 106884464

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol (CID 103345091) is (5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol is Cc1cc(C(O)C2CSC(C)C(C)S2)ccc1F.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol?
The InChIKey is XKCKIYHPGFBHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FOS2/c1-8-6-11(4-5-12(8)15)14(16)13-7-17-9(2)10(3)18-13/h4-6,9-10,13-14,16H,7H2,1-3H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol?
(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol has a molecular weight of 286.44 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol is sourced from PubChem (CID 103345091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).