2-acetyl-5-methoxybenzenecarbodithioic acid

C10H10O2S2 — CID 101216165

IUPAC2-acetyl-5-methoxybenzenecarbodithioic acid
SMILESCOc1ccc(C(C)=O)c(C(=S)S)c1
InChIInChI=1S/C10H10O2S2/c1-6(11)8-4-3-7(12-2)5-9(8)10(13)14/h3-5H,1-2H3,(H,13,14)
InChIKeyFFMHVWHBHDLPPA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.50
Rot. Bonds3

About 2-acetyl-5-methoxybenzenecarbodithioic acid

2-acetyl-5-methoxybenzenecarbodithioic acid (PubChem CID 101216165) has the molecular formula C10H10O2S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-acetyl-5-methoxybenzenecarbodithioic acid.

Molecular Properties

Compound Name2-acetyl-5-methoxybenzenecarbodithioic acid
PubChem CID101216165
Molecular FormulaC10H10O2S2
Molecular Weight226.32 g/mol
Exact Mass226.01
IUPAC Name2-acetyl-5-methoxybenzenecarbodithioic acid
SMILESCOc1ccc(C(C)=O)c(C(=S)S)c1
InChIInChI=1S/C10H10O2S2/c1-6(11)8-4-3-7(12-2)5-9(8)10(13)14/h3-5H,1-2H3,(H,13,14)
InChIKeyFFMHVWHBHDLPPA-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))
CID 139070317
1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]ethanone
CID 142513728
1-[4-methoxy-2-[(E)-1-methoxypent-1-enyl]phenyl]ethanone
CID 166812521
1-[2-(2-hydroxy-4-methoxybenzoyl)phenyl]ethanone
CID 96559735
1-(4-methoxy-2-trimethylsilyloxyphenyl)ethanone
CID 6425501
methyl 2-(2-acetyl-5-methoxyphenyl)acetate
CID 10632802
1-[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]ethanone
CID 166624623
1-[2-(4-fluorophenyl)-5-methoxyphenyl]ethanone
CID 175647071
1-(2-butyl-4-methoxyphenyl)ethanone
CID 67001427
1-(12-acetyl-4-methoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl)ethanone
CID 70830450
1-(5-methoxy-2-piperidin-1-ylphenyl)ethanone
CID 117338408
2-acetyl-6-methoxynaphthalene-1-carboxylic acid
CID 90348531

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-methoxybenzenecarbodithioic acid?
The IUPAC name of 2-acetyl-5-methoxybenzenecarbodithioic acid (CID 101216165) is 2-acetyl-5-methoxybenzenecarbodithioic acid.
What is the SMILES notation for 2-acetyl-5-methoxybenzenecarbodithioic acid?
The canonical SMILES for 2-acetyl-5-methoxybenzenecarbodithioic acid is COc1ccc(C(C)=O)c(C(=S)S)c1.
What is the InChIKey of 2-acetyl-5-methoxybenzenecarbodithioic acid?
The InChIKey is FFMHVWHBHDLPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S2/c1-6(11)8-4-3-7(12-2)5-9(8)10(13)14/h3-5H,1-2H3,(H,13,14).
What are the key properties of 2-acetyl-5-methoxybenzenecarbodithioic acid?
2-acetyl-5-methoxybenzenecarbodithioic acid has a molecular weight of 226.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-methoxybenzenecarbodithioic acid is sourced from PubChem (CID 101216165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).