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

C16H13NO4S — CID 134869832

IUPAC(Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid
SMILESCc1ccc(/C=C(\Sc2ccccc2[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C16H13NO4S/c1-11-6-8-12(9-7-11)10-15(16(18)19)22-14-5-3-2-4-13(14)17(20)21/h2-10H,1H3,(H,18,19)/b15-10-
InChIKeyJLYUAOZSPVRNBD-GDNBJRDFSA-N
MW315.35 g/mol
LogP4.12
Rot. Bonds5

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

(Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid (PubChem CID 134869832) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is (Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid
PubChem CID134869832
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name(Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid
SMILESCc1ccc(/C=C(\Sc2ccccc2[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C16H13NO4S/c1-11-6-8-12(9-7-11)10-15(16(18)19)22-14-5-3-2-4-13(14)17(20)21/h2-10H,1H3,(H,18,19)/b15-10-
InChIKeyJLYUAOZSPVRNBD-GDNBJRDFSA-N
XLogP4.12
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.12
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

3-{4-[(4-Chlorophenyl)thio]-3-nitrophenyl}acrylic acid
CID 5713130
2-Propenoic acid, 3-[2-[(4-methylphenyl)thio]-5-nitrophenyl]-
CID 5910939
S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate
CID 24938529
ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
CID 122222027
(Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid
CID 134869622
(Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 134869623
(5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one
CID 164685911
(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate
CID 9031226
(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
CID 9031227
(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate
CID 9031313
(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
CID 9031314
methyl (E)-3-[4-(3,4-difluorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoate
CID 36244800

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid (CID 134869832) is (Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid is Cc1ccc(/C=C(\Sc2ccccc2[N+](=O)[O-])C(=O)O)cc1.
What is the InChIKey of (Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid?
The InChIKey is JLYUAOZSPVRNBD-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-11-6-8-12(9-7-11)10-15(16(18)19)22-14-5-3-2-4-13(14)17(20)21/h2-10H,1H3,(H,18,19)/b15-10-.
What are the key properties of (Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid?
(Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid has a molecular weight of 315.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid is sourced from PubChem (CID 134869832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).