methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate

C11H10N4O4S — CID 10565708

IUPACmethyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
SMILESCOC(=O)CCC(=S)n1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H10N4O4S/c1-19-11(16)5-4-10(20)14-9-6-7(15(17)18)2-3-8(9)12-13-14/h2-3,6H,4-5H2,1H3
InChIKeyLJEZNZVRNKZZJL-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.47
Rot. Bonds4

About methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate

methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate (PubChem CID 10565708) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate.

Molecular Properties

Compound Namemethyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
PubChem CID10565708
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Namemethyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
SMILESCOC(=O)CCC(=S)n1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H10N4O4S/c1-19-11(16)5-4-10(20)14-9-6-7(15(17)18)2-3-8(9)12-13-14/h2-3,6H,4-5H2,1H3
InChIKeyLJEZNZVRNKZZJL-UHFFFAOYSA-N
XLogP1.47
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
CID 10789764
tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
CID 170836296
6-nitro-1-propan-2-yloxybenzotriazole
CID 155766313
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate
CID 56845534
diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate
CID 139233653
methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate
CID 157484608
1-(4-methoxyphenyl)-2-(6-nitrobenzotriazol-1-yl)oxyethanone
CID 7272313
1-(chloromethyl)-6-nitrobenzotriazole
CID 134294818
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate?
The IUPAC name of methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate (CID 10565708) is methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate.
What is the SMILES notation for methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate?
The canonical SMILES for methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate is COC(=O)CCC(=S)n1nnc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate?
The InChIKey is LJEZNZVRNKZZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c1-19-11(16)5-4-10(20)14-9-6-7(15(17)18)2-3-8(9)12-13-14/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate?
methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate has a molecular weight of 294.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate is sourced from PubChem (CID 10565708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).