4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one

C13H14ClNO3S2 — CID 146381721

IUPAC4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one
SMILESCOc1ccc(OC)c(CN(C)c2ssc(=O)c2Cl)c1
InChIInChI=1S/C13H14ClNO3S2/c1-15(12-11(14)13(16)20-19-12)7-8-6-9(17-2)4-5-10(8)18-3/h4-6H,7H2,1-3H3
InChIKeyABODHEMXWOSUQU-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.48
Rot. Bonds5

About 4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one

4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one (PubChem CID 146381721) has the molecular formula C13H14ClNO3S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one
PubChem CID146381721
Molecular FormulaC13H14ClNO3S2
Molecular Weight331.85 g/mol
Exact Mass331.01
IUPAC Name4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one
SMILESCOc1ccc(OC)c(CN(C)c2ssc(=O)c2Cl)c1
InChIInChI=1S/C13H14ClNO3S2/c1-15(12-11(14)13(16)20-19-12)7-8-6-9(17-2)4-5-10(8)18-3/h4-6H,7H2,1-3H3
InChIKeyABODHEMXWOSUQU-UHFFFAOYSA-N
XLogP3.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one
CID 146381197
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
3-(2,5-dimethoxyphenyl)propanoyl chloride
CID 121219721
1,4-dimethoxy-2-(nitrosomethyl)benzene
CID 143996904
2-(2,5-dimethoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78806385
5-[(2,5-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236571
N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide
CID 115167920
3-amino-N-[(2,5-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 39355922
4-(2,5-dimethoxyphenyl)-N-methylbutanehydrazide
CID 116845076
2-[[2-(2,5-dimethoxyphenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 120686315
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-(2,5-dimethoxyphenyl)-N-methylacetamide
CID 78806129
2-(5-chloro-2-methoxyphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 8529237

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one?
The IUPAC name of 4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one (CID 146381721) is 4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one.
What is the SMILES notation for 4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one?
The canonical SMILES for 4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one is COc1ccc(OC)c(CN(C)c2ssc(=O)c2Cl)c1.
What is the InChIKey of 4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one?
The InChIKey is ABODHEMXWOSUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S2/c1-15(12-11(14)13(16)20-19-12)7-8-6-9(17-2)4-5-10(8)18-3/h4-6H,7H2,1-3H3.
What are the key properties of 4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one?
4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one has a molecular weight of 331.85 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one is sourced from PubChem (CID 146381721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).