(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid

C9H7NO4S — CID 66488736

IUPAC(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO4S/c11-9(12)8(15)5-6-1-3-7(4-2-6)10(13)14/h1-5,15H,(H,11,12)/b8-5-
InChIKeyWFGZFCPCJQHDLE-YVMONPNESA-N
MW225.23 g/mol
LogP1.95
Rot. Bonds3

About (Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid

(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid (PubChem CID 66488736) has the molecular formula C9H7NO4S and a molecular weight of 225.23 g/mol. Its IUPAC name is (Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
PubChem CID66488736
Molecular FormulaC9H7NO4S
Molecular Weight225.23 g/mol
Exact Mass225.01
IUPAC Name(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO4S/c11-9(12)8(15)5-6-1-3-7(4-2-6)10(13)14/h1-5,15H,(H,11,12)/b8-5-
InChIKeyWFGZFCPCJQHDLE-YVMONPNESA-N
XLogP1.95
TPSA80.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
CID 43839854
(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
CID 5396334
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
2-anilino-3-(4-nitrophenyl)prop-2-enoic acid
CID 151541425
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
CID 2752885
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
nitrobenzene;sulfanol
CID 174553859
[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
CID 23271390
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid (CID 66488736) is (Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid is O=C(O)/C(S)=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid?
The InChIKey is WFGZFCPCJQHDLE-YVMONPNESA-N. The full InChI is InChI=1S/C9H7NO4S/c11-9(12)8(15)5-6-1-3-7(4-2-6)10(13)14/h1-5,15H,(H,11,12)/b8-5-.
What are the key properties of (Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid?
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid has a molecular weight of 225.23 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 66488736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).