4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile

C20H21NO3S2 — CID 162359887

IUPAC4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile
SMILESCOc1ccc(C2(C(O)c3ccc(C#N)cc3)SCCCS2)cc1OC
InChIInChI=1S/C20H21NO3S2/c1-23-17-9-8-16(12-18(17)24-2)20(25-10-3-11-26-20)19(22)15-6-4-14(13-21)5-7-15/h4-9,12,19,22H,3,10-11H2,1-2H3
InChIKeyNIPVEOCMTINXFS-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.33
Rot. Bonds5

About 4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile

4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile (PubChem CID 162359887) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile
PubChem CID162359887
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile
SMILESCOc1ccc(C2(C(O)c3ccc(C#N)cc3)SCCCS2)cc1OC
InChIInChI=1S/C20H21NO3S2/c1-23-17-9-8-16(12-18(17)24-2)20(25-10-3-11-26-20)19(22)15-6-4-14(13-21)5-7-15/h4-9,12,19,22H,3,10-11H2,1-2H3
InChIKeyNIPVEOCMTINXFS-UHFFFAOYSA-N
XLogP4.33
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile?
The IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile (CID 162359887) is 4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile.
What is the SMILES notation for 4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile?
The canonical SMILES for 4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile is COc1ccc(C2(C(O)c3ccc(C#N)cc3)SCCCS2)cc1OC.
What is the InChIKey of 4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile?
The InChIKey is NIPVEOCMTINXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c1-23-17-9-8-16(12-18(17)24-2)20(25-10-3-11-26-20)19(22)15-6-4-14(13-21)5-7-15/h4-9,12,19,22H,3,10-11H2,1-2H3.
What are the key properties of 4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile?
4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile has a molecular weight of 387.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-hydroxymethyl]benzonitrile is sourced from PubChem (CID 162359887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).