methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate

C9H6F2N2O2S — CID 134177698

IUPACmethyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate
SMILESCOC(=O)Nc1c(C#N)cc(F)c(F)c1S
InChIInChI=1S/C9H6F2N2O2S/c1-15-9(14)13-7-4(3-12)2-5(10)6(11)8(7)16/h2,16H,1H3,(H,13,14)
InChIKeyIMISRWNCMOKJAE-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.30
Rot. Bonds1

About methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate

methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate (PubChem CID 134177698) has the molecular formula C9H6F2N2O2S and a molecular weight of 244.22 g/mol. Its IUPAC name is methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate.

Molecular Properties

Compound Namemethyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate
PubChem CID134177698
Molecular FormulaC9H6F2N2O2S
Molecular Weight244.22 g/mol
Exact Mass244.01
IUPAC Namemethyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate
SMILESCOC(=O)Nc1c(C#N)cc(F)c(F)c1S
InChIInChI=1S/C9H6F2N2O2S/c1-15-9(14)13-7-4(3-12)2-5(10)6(11)8(7)16/h2,16H,1H3,(H,13,14)
InChIKeyIMISRWNCMOKJAE-UHFFFAOYSA-N
XLogP2.30
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea
CID 134267306
3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane
CID 145443388
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
methyl 3-cyano-5-hydroxy-2-sulfanylbenzoate
CID 130838370
methyl N-(2-butan-2-yl-6-cyanophenyl)carbamate
CID 146507319
methyl N-(3-fluoro-4-hydroxyphenyl)carbamate
CID 64780328
3-cyano-4,5-difluorobenzoic acid
CID 105440371
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
N'-(4-cyano-2-fluoro-5-methoxyphenyl)acetohydrazide
CID 20798668
methyl 3-cyano-5-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134647942

Frequently Asked Questions

What is the IUPAC name of methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate?
The IUPAC name of methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate (CID 134177698) is methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate.
What is the SMILES notation for methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate?
The canonical SMILES for methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate is COC(=O)Nc1c(C#N)cc(F)c(F)c1S.
What is the InChIKey of methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate?
The InChIKey is IMISRWNCMOKJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O2S/c1-15-9(14)13-7-4(3-12)2-5(10)6(11)8(7)16/h2,16H,1H3,(H,13,14).
What are the key properties of methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate?
methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate has a molecular weight of 244.22 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate is sourced from PubChem (CID 134177698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).