(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid

C16H13NO4S — CID 92909546

IUPAC(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc([N+](=O)[O-])ccc1SCc1ccccc1
InChIInChI=1S/C16H13NO4S/c18-16(19)9-6-13-10-14(17(20)21)7-8-15(13)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)/b9-6-
InChIKeyZOZYHXSZUARONA-TWGQIWQCSA-N
MW315.35 g/mol
LogP3.98
Rot. Bonds6

About (Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid

(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid (PubChem CID 92909546) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is (Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
PubChem CID92909546
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc([N+](=O)[O-])ccc1SCc1ccccc1
InChIInChI=1S/C16H13NO4S/c18-16(19)9-6-13-10-14(17(20)21)7-8-15(13)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)/b9-6-
InChIKeyZOZYHXSZUARONA-TWGQIWQCSA-N
XLogP3.98
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-[(2-benzylsulfanyl-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598802
2-benzylsulfanyl-1-bromo-4-nitrobenzene
CID 139703300
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009
5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
CID 22742228
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
(E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 29018854
3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
CID 175393808
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide
CID 7258544
(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 43296135
3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid
CID 170837534

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid (CID 92909546) is (Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid is O=C(O)/C=C\c1cc([N+](=O)[O-])ccc1SCc1ccccc1.
What is the InChIKey of (Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid?
The InChIKey is ZOZYHXSZUARONA-TWGQIWQCSA-N. The full InChI is InChI=1S/C16H13NO4S/c18-16(19)9-6-13-10-14(17(20)21)7-8-15(13)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)/b9-6-.
What are the key properties of (Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid?
(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid has a molecular weight of 315.35 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 92909546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).