[5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate

C17H14N2O6S2 — CID 139663267

IUPAC[5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate
SMILESCC1C(=O)C(C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])=C(SC#N)C2CC12
InChIInChI=1S/C17H14N2O6S2/c1-8-11-6-12(11)17(26-7-18)14(15(8)20)16(21)10-4-3-9(27(2,24)25)5-13(10)19(22)23/h3-5,8,11-12H,6H2,1-2H3
InChIKeyOHJHPBIAQREGNW-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.50
Rot. Bonds5

About [5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate

[5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate (PubChem CID 139663267) has the molecular formula C17H14N2O6S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is [5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate.

Molecular Properties

Compound Name[5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate
PubChem CID139663267
Molecular FormulaC17H14N2O6S2
Molecular Weight406.44 g/mol
Exact Mass406.03
IUPAC Name[5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate
SMILESCC1C(=O)C(C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])=C(SC#N)C2CC12
InChIInChI=1S/C17H14N2O6S2/c1-8-11-6-12(11)17(26-7-18)14(15(8)20)16(21)10-4-3-9(27(2,24)25)5-13(10)19(22)23/h3-5,8,11-12H,6H2,1-2H3
InChIKeyOHJHPBIAQREGNW-UHFFFAOYSA-N
XLogP2.50
TPSA135.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
CID 141410807
3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
CID 139763676
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
(2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate
CID 141326828
2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde
CID 174719071
4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one
CID 139763677

Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate?
The IUPAC name of [5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate (CID 139663267) is [5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate.
What is the SMILES notation for [5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate?
The canonical SMILES for [5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate is CC1C(=O)C(C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])=C(SC#N)C2CC12.
What is the InChIKey of [5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate?
The InChIKey is OHJHPBIAQREGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S2/c1-8-11-6-12(11)17(26-7-18)14(15(8)20)16(21)10-4-3-9(27(2,24)25)5-13(10)19(22)23/h3-5,8,11-12H,6H2,1-2H3.
What are the key properties of [5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate?
[5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate has a molecular weight of 406.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate is sourced from PubChem (CID 139663267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).