(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone

C13H16O3S2 — CID 79972621

IUPAC(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone
SMILESCOc1ccc(OC)c(C(=O)C2CSCCS2)c1
InChIInChI=1S/C13H16O3S2/c1-15-9-3-4-11(16-2)10(7-9)13(14)12-8-17-5-6-18-12/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyODTFNZQTLQLODJ-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.74
Rot. Bonds4

About (2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone

(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone (PubChem CID 79972621) has the molecular formula C13H16O3S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone
PubChem CID79972621
Molecular FormulaC13H16O3S2
Molecular Weight284.40 g/mol
Exact Mass284.05
IUPAC Name(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone
SMILESCOc1ccc(OC)c(C(=O)C2CSCCS2)c1
InChIInChI=1S/C13H16O3S2/c1-15-9-3-4-11(16-2)10(7-9)13(14)12-8-17-5-6-18-12/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyODTFNZQTLQLODJ-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethoxyphenyl)-(oxiran-2-yl)methanone
CID 116826400
2-(2,5-dimethoxybenzoyl)cyclopropane-1-carboxylic acid
CID 116918493
cyclohexyl-(2,5-dimethoxyphenyl)methanone;cyclohexyl-(2-hydroxy-5-methoxyphenyl)methanone
CID 68924260
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
(2,5-dimethoxybenzoyl) 2,5-dimethoxybenzoate
CID 122207257
(2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 115385666
(2,5-dimethoxyphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975483
(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone
CID 80621939
(5-fluoro-2-methoxyphenyl)-(thiolan-3-yl)methanone
CID 105125105
2-bicyclo[2.2.1]heptanyl-(2,5-dimethoxyphenyl)methanone
CID 61364147
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
N-cyclohexyl-2,5-dimethoxybenzamide
CID 8573659

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone?
The IUPAC name of (2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone (CID 79972621) is (2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone.
What is the SMILES notation for (2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone?
The canonical SMILES for (2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone is COc1ccc(OC)c(C(=O)C2CSCCS2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone?
The InChIKey is ODTFNZQTLQLODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S2/c1-15-9-3-4-11(16-2)10(7-9)13(14)12-8-17-5-6-18-12/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of (2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone?
(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone has a molecular weight of 284.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone is sourced from PubChem (CID 79972621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).