6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile

C12H17N2O4PS — CID 5325142

IUPAC6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile
SMILESCOP(=O)(OC)c1c(N)oc(C(C)(C)C)c(C#N)c1=S
InChIInChI=1S/C12H17N2O4PS/c1-12(2,3)10-7(6-13)9(20)8(11(14)18-10)19(15,16-4)17-5/h14H2,1-5H3
InChIKeyXLJFLHJHWWPBID-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.87
Rot. Bonds3

About 6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile

6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile (PubChem CID 5325142) has the molecular formula C12H17N2O4PS and a molecular weight of 316.32 g/mol. Its IUPAC name is 6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile.

Molecular Properties

Compound Name6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile
PubChem CID5325142
Molecular FormulaC12H17N2O4PS
Molecular Weight316.32 g/mol
Exact Mass316.06
IUPAC Name6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile
SMILESCOP(=O)(OC)c1c(N)oc(C(C)(C)C)c(C#N)c1=S
InChIInChI=1S/C12H17N2O4PS/c1-12(2,3)10-7(6-13)9(20)8(11(14)18-10)19(15,16-4)17-5/h14H2,1-5H3
InChIKeyXLJFLHJHWWPBID-UHFFFAOYSA-N
XLogP2.87
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-dimethoxyphosphoryl-2-(4-methylphenyl)-4-oxopyran-3-carbonitrile
CID 15322341
2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile
CID 122365505
5-amino-3-tert-butyl-1-(2-methoxyethyl)pyrazole-4-carbonitrile
CID 100763823
2-amino-5-methyl-4,6-dihydrofuro[2,3-c]pyrrole-3-carbonitrile
CID 58116952
tert-butyl N-(5-amino-4-cyanofuran-3-yl)-N-methylcarbamate
CID 175571728
2-amino-3,5,6-trifluoro-4-methoxybenzonitrile
CID 14457268
2-amino-4-ethylfuran-3-carbonitrile
CID 3536585
4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile
CID 122362317
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853
2-amino-4-(4-methoxy-2,5-dimethylphenyl)-5-methylfuran-3-carbonitrile
CID 82482561
ethyl 4,5-dicyano-2-(trifluoromethyl)furan-3-carboxylate
CID 102364066
methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate
CID 15893163

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile?
The IUPAC name of 6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile (CID 5325142) is 6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile.
What is the SMILES notation for 6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile?
The canonical SMILES for 6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile is COP(=O)(OC)c1c(N)oc(C(C)(C)C)c(C#N)c1=S.
What is the InChIKey of 6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile?
The InChIKey is XLJFLHJHWWPBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O4PS/c1-12(2,3)10-7(6-13)9(20)8(11(14)18-10)19(15,16-4)17-5/h14H2,1-5H3.
What are the key properties of 6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile?
6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile has a molecular weight of 316.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile is sourced from PubChem (CID 5325142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).