1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone

C10H12O3S — CID 86747405

IUPAC1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone
SMILESCOc1cc(S)c(C(C)=O)c(OC)c1
InChIInChI=1S/C10H12O3S/c1-6(11)10-8(13-3)4-7(12-2)5-9(10)14/h4-5,14H,1-3H3
InChIKeyNGHGSACCARXJSS-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.20
Rot. Bonds3

About 1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone

1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone (PubChem CID 86747405) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone
PubChem CID86747405
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone
SMILESCOc1cc(S)c(C(C)=O)c(OC)c1
InChIInChI=1S/C10H12O3S/c1-6(11)10-8(13-3)4-7(12-2)5-9(10)14/h4-5,14H,1-3H3
InChIKeyNGHGSACCARXJSS-UHFFFAOYSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-acetyl-3,5-dimethoxyphenyl) 2-methylprop-2-enoate
CID 86087560
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
2-oxo-2-(2,4,6-trimethoxyphenyl)acetaldehyde
CID 7578619
N-(2-acetamidoethyl)-2,4,6-trimethoxybenzamide
CID 110764655
1-(4-fluoro-2,6-dimethoxyphenyl)ethanone
CID 117287701
1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
CID 119085445
1-[4-methoxy-2,6-bis(trifluoromethyl)phenyl]ethanone
CID 134640576
1-[2,6-dimethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 84803559
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
1-(4-tert-butyl-2,6-dimethoxyphenyl)ethanone
CID 67914983
2,4,6-trimethoxy-N-(2-methoxyethyl)benzamide
CID 110764617
2-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
CID 116843073

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone?
The IUPAC name of 1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone (CID 86747405) is 1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone.
What is the SMILES notation for 1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone?
The canonical SMILES for 1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone is COc1cc(S)c(C(C)=O)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone?
The InChIKey is NGHGSACCARXJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-6(11)10-8(13-3)4-7(12-2)5-9(10)14/h4-5,14H,1-3H3.
What are the key properties of 1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone?
1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone has a molecular weight of 212.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone is sourced from PubChem (CID 86747405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).