methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate

C11H11NO4S — CID 134695051

IUPACmethyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate
SMILESCOC(=O)C(=C[N+](=O)[O-])Sc1ccc(C)cc1
InChIInChI=1S/C11H11NO4S/c1-8-3-5-9(6-4-8)17-10(7-12(14)15)11(13)16-2/h3-7H,1-2H3
InChIKeyIFWXLWAMEIFWKL-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate

methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate (PubChem CID 134695051) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate
PubChem CID134695051
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Namemethyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate
SMILESCOC(=O)C(=C[N+](=O)[O-])Sc1ccc(C)cc1
InChIInChI=1S/C11H11NO4S/c1-8-3-5-9(6-4-8)17-10(7-12(14)15)11(13)16-2/h3-7H,1-2H3
InChIKeyIFWXLWAMEIFWKL-UHFFFAOYSA-N
XLogP2.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate
CID 70322833
dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate
CID 134340625
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 134695129
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate
CID 102390391
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 6287102
dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate
CID 24808866
methyl 2-(3,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetate
CID 175604387
methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123559991

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate (CID 134695051) is methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate is COC(=O)C(=C[N+](=O)[O-])Sc1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate?
The InChIKey is IFWXLWAMEIFWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-8-3-5-9(6-4-8)17-10(7-12(14)15)11(13)16-2/h3-7H,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate?
methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate has a molecular weight of 253.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate is sourced from PubChem (CID 134695051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).