(2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone

C14H18O3S2 — CID 115385666

IUPAC(2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCOc1ccc(C(=O)C2SCCSC2C)c(OC)c1
InChIInChI=1S/C14H18O3S2/c1-9-14(19-7-6-18-9)13(15)11-5-4-10(16-2)8-12(11)17-3/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyGOCTYTOPXPPZSB-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.12
Rot. Bonds4

About (2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone

(2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone (PubChem CID 115385666) has the molecular formula C14H18O3S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
PubChem CID115385666
Molecular FormulaC14H18O3S2
Molecular Weight298.43 g/mol
Exact Mass298.07
IUPAC Name(2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCOc1ccc(C(=O)C2SCCSC2C)c(OC)c1
InChIInChI=1S/C14H18O3S2/c1-9-14(19-7-6-18-9)13(15)11-5-4-10(16-2)8-12(11)17-3/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyGOCTYTOPXPPZSB-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethoxybenzoyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391792
(2,4-dimethoxyphenyl)-(4,4-dimethylcyclohexyl)methanone
CID 65391983
2,3-dihydro-1H-inden-2-yl-(2,4-dimethoxyphenyl)methanone
CID 65406839
(2,4-dimethoxyphenyl)-(2-phenylcyclopropyl)methanone
CID 114971202
2,3-dihydro-1-benzothiophen-3-yl-(2,4-dimethoxyphenyl)methanone
CID 105097775
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
(4,4-difluorocyclohexyl)-(2,4-dimethoxyphenyl)methanone
CID 105097800
2,4-dimethoxybenzoate
CID 6947027
[(3S,4R)-4-(2,4-dimethoxybenzoyl)oxythiolan-3-yl] 2,4-dimethoxybenzoate
CID 15869444
(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methanone
CID 79972621
(3,3-difluorocyclopentyl)-(2,4-dimethoxyphenyl)methanone
CID 114215602

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone (CID 115385666) is (2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone is COc1ccc(C(=O)C2SCCSC2C)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
The InChIKey is GOCTYTOPXPPZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S2/c1-9-14(19-7-6-18-9)13(15)11-5-4-10(16-2)8-12(11)17-3/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of (2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
(2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone has a molecular weight of 298.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 115385666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).