2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate

C20H19NO4S — CID 158648635

IUPAC2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccccc1C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19NO4S/c1-15(2)20(22)25-13-14-26-19-6-4-3-5-17(19)10-7-16-8-11-18(12-9-16)21(23)24/h3-12H,1,13-14H2,2H3
InChIKeyIBGVRSGRHURJRZ-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.98
Rot. Bonds8

About 2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate

2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate (PubChem CID 158648635) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
PubChem CID158648635
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccccc1C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19NO4S/c1-15(2)20(22)25-13-14-26-19-6-4-3-5-17(19)10-7-16-8-11-18(12-9-16)21(23)24/h3-12H,1,13-14H2,2H3
InChIKeyIBGVRSGRHURJRZ-UHFFFAOYSA-N
XLogP4.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 24808773
Methyl 3-(3-fluoro-2-methyl-5-nitrophenyl)sulfanylpropanoate
CID 163394519
Ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate
CID 3249474
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate
CID 101247159
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 101247160
methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate
CID 101804723
ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
CID 122222027
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate
CID 134846384
methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 134918832
methyl 2-(3-nitrophenyl)-2H-thiochromene-3-carboxylate
CID 135030512
(5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one
CID 164685911
(3-methoxy-3-oxopropyl)-(4-methylphenyl)-[(E)-2-(4-nitrophenyl)ethenyl]sulfanium
CID 176422787

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate (CID 158648635) is 2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSc1ccccc1C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate?
The InChIKey is IBGVRSGRHURJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-15(2)20(22)25-13-14-26-19-6-4-3-5-17(19)10-7-16-8-11-18(12-9-16)21(23)24/h3-12H,1,13-14H2,2H3.
What are the key properties of 2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate?
2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate has a molecular weight of 369.44 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158648635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).