4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one

C12H11ClFNO2S2 — CID 146381197

IUPAC4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one
SMILESCOc1ccc(CN(C)c2ssc(=O)c2Cl)c(F)c1
InChIInChI=1S/C12H11ClFNO2S2/c1-15(11-10(13)12(16)19-18-11)6-7-3-4-8(17-2)5-9(7)14/h3-5H,6H2,1-2H3
InChIKeyRBLLGGNKWLDIMR-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.61
Rot. Bonds4

About 4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one

4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one (PubChem CID 146381197) has the molecular formula C12H11ClFNO2S2 and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one
PubChem CID146381197
Molecular FormulaC12H11ClFNO2S2
Molecular Weight319.81 g/mol
Exact Mass318.99
IUPAC Name4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one
SMILESCOc1ccc(CN(C)c2ssc(=O)c2Cl)c(F)c1
InChIInChI=1S/C12H11ClFNO2S2/c1-15(11-10(13)12(16)19-18-11)6-7-3-4-8(17-2)5-9(7)14/h3-5H,6H2,1-2H3
InChIKeyRBLLGGNKWLDIMR-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[(2,5-dimethoxyphenyl)methyl-methylamino]dithiol-3-one
CID 146381721
4-chloro-2-N-[(2-fluoro-4-methoxyphenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466302
2-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]acetic acid
CID 102877379
(2-fluoro-4-methoxyphenyl)methyl-methylazanide
CID 89077895
4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876735
3-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876736
N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 102878826
2-chloro-N-ethyl-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102878820
CID 59418410
CID 59418410
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 102875975
N'-ethyl-N'-[(2-fluoro-4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 102876148
1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one
CID 77089334

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one?
The IUPAC name of 4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one (CID 146381197) is 4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one.
What is the SMILES notation for 4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one?
The canonical SMILES for 4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one is COc1ccc(CN(C)c2ssc(=O)c2Cl)c(F)c1.
What is the InChIKey of 4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one?
The InChIKey is RBLLGGNKWLDIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2S2/c1-15(11-10(13)12(16)19-18-11)6-7-3-4-8(17-2)5-9(7)14/h3-5H,6H2,1-2H3.
What are the key properties of 4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one?
4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one has a molecular weight of 319.81 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one is sourced from PubChem (CID 146381197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).