(3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol

C18H18F2OS2 — CID 135219504

IUPAC(3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol
SMILESCc1ccc(C2(C(O)c3cc(F)cc(F)c3)SCCCS2)cc1
InChIInChI=1S/C18H18F2OS2/c1-12-3-5-14(6-4-12)18(22-7-2-8-23-18)17(21)13-9-15(19)11-16(20)10-13/h3-6,9-11,17,21H,2,7-8H2,1H3
InChIKeyQVWDTYYICUWCLC-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.03
Rot. Bonds3

About (3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol

(3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol (PubChem CID 135219504) has the molecular formula C18H18F2OS2 and a molecular weight of 352.47 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol
PubChem CID135219504
Molecular FormulaC18H18F2OS2
Molecular Weight352.47 g/mol
Exact Mass352.08
IUPAC Name(3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol
SMILESCc1ccc(C2(C(O)c3cc(F)cc(F)c3)SCCCS2)cc1
InChIInChI=1S/C18H18F2OS2/c1-12-3-5-14(6-4-12)18(22-7-2-8-23-18)17(21)13-9-15(19)11-16(20)10-13/h3-6,9-11,17,21H,2,7-8H2,1H3
InChIKeyQVWDTYYICUWCLC-UHFFFAOYSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol?
The IUPAC name of (3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol (CID 135219504) is (3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol.
What is the SMILES notation for (3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol?
The canonical SMILES for (3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol is Cc1ccc(C2(C(O)c3cc(F)cc(F)c3)SCCCS2)cc1.
What is the InChIKey of (3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol?
The InChIKey is QVWDTYYICUWCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2OS2/c1-12-3-5-14(6-4-12)18(22-7-2-8-23-18)17(21)13-9-15(19)11-16(20)10-13/h3-6,9-11,17,21H,2,7-8H2,1H3.
What are the key properties of (3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol?
(3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol has a molecular weight of 352.47 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[2-(4-methylphenyl)-1,3-dithian-2-yl]methanol is sourced from PubChem (CID 135219504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).