[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate

C21H24O4S2 — CID 58966089

IUPAC[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate
SMILESCOc1cc(OC)cc(C(OC(C)=O)C2(c3ccccc3)SCCCS2)c1
InChIInChI=1S/C21H24O4S2/c1-15(22)25-20(16-12-18(23-2)14-19(13-16)24-3)21(26-10-7-11-27-21)17-8-5-4-6-9-17/h4-6,8-9,12-14,20H,7,10-11H2,1-3H3
InChIKeyABOYWONHSMBXCM-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.03
Rot. Bonds6

About [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate

[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate (PubChem CID 58966089) has the molecular formula C21H24O4S2 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate.

Molecular Properties

Compound Name[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate
PubChem CID58966089
Molecular FormulaC21H24O4S2
Molecular Weight404.55 g/mol
Exact Mass404.11
IUPAC Name[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate
SMILESCOc1cc(OC)cc(C(OC(C)=O)C2(c3ccccc3)SCCCS2)c1
InChIInChI=1S/C21H24O4S2/c1-15(22)25-20(16-12-18(23-2)14-19(13-16)24-3)21(26-10-7-11-27-21)17-8-5-4-6-9-17/h4-6,8-9,12-14,20H,7,10-11H2,1-3H3
InChIKeyABOYWONHSMBXCM-UHFFFAOYSA-N
XLogP5.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate
CID 158683073
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate
CID 101441371
[3-(2-phenyl-1,3-dithian-2-yl)phenyl] 2-methylprop-2-enoate
CID 20697395
2-(3,5-dimethoxyphenyl)-2-hydroxy-1-phenylethanone phosphate
CID 19390355
2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754392
3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione
CID 132516605
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
bis[2-(3,5-dimethoxyphenyl)-2-oxo-1-phenylethyl] carbonate
CID 66645438
ethyl 3-acetyloxy-3-(3-methoxyphenyl)-2-phenylpropanoate
CID 139713811
(3R)-3-(3,5-dimethoxyphenyl)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11349310
N-benzhydryl-3-(3,5-dimethoxyphenyl)-N-methylpropanamide
CID 46546176

Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate?
The IUPAC name of [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate (CID 58966089) is [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate.
What is the SMILES notation for [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate?
The canonical SMILES for [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate is COc1cc(OC)cc(C(OC(C)=O)C2(c3ccccc3)SCCCS2)c1.
What is the InChIKey of [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate?
The InChIKey is ABOYWONHSMBXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S2/c1-15(22)25-20(16-12-18(23-2)14-19(13-16)24-3)21(26-10-7-11-27-21)17-8-5-4-6-9-17/h4-6,8-9,12-14,20H,7,10-11H2,1-3H3.
What are the key properties of [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate?
[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate has a molecular weight of 404.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate is sourced from PubChem (CID 58966089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).