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

C19H18F4O2S2 — CID 90344419

IUPAC[4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol
SMILESCc1cc(C(O)C2(c3cc(F)cc(F)c3)SCCCS2)ccc1OC(F)F
InChIInChI=1S/C19H18F4O2S2/c1-11-7-12(3-4-16(11)25-18(22)23)17(24)19(26-5-2-6-27-19)13-8-14(20)10-15(21)9-13/h3-4,7-10,17-18,24H,2,5-6H2,1H3
InChIKeyPRNSIZCNIIYVKM-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.63
Rot. Bonds5

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

[4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol (PubChem CID 90344419) has the molecular formula C19H18F4O2S2 and a molecular weight of 418.48 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol
PubChem CID90344419
Molecular FormulaC19H18F4O2S2
Molecular Weight418.48 g/mol
Exact Mass418.07
IUPAC Name[4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol
SMILESCc1cc(C(O)C2(c3cc(F)cc(F)c3)SCCCS2)ccc1OC(F)F
InChIInChI=1S/C19H18F4O2S2/c1-11-7-12(3-4-16(11)25-18(22)23)17(24)19(26-5-2-6-27-19)13-8-14(20)10-15(21)9-13/h3-4,7-10,17-18,24H,2,5-6H2,1H3
InChIKeyPRNSIZCNIIYVKM-UHFFFAOYSA-N
XLogP5.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol?
The IUPAC name of [4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol (CID 90344419) is [4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol.
What is the SMILES notation for [4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol?
The canonical SMILES for [4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol is Cc1cc(C(O)C2(c3cc(F)cc(F)c3)SCCCS2)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol?
The InChIKey is PRNSIZCNIIYVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O2S2/c1-11-7-12(3-4-16(11)25-18(22)23)17(24)19(26-5-2-6-27-19)13-8-14(20)10-15(21)9-13/h3-4,7-10,17-18,24H,2,5-6H2,1H3.
What are the key properties of [4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol?
[4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol has a molecular weight of 418.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methylphenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol is sourced from PubChem (CID 90344419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).