(E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid

C17H15NO5S — CID 10958898

IUPAC(E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid
SMILESCOc1ccccc1Sc1cc(C)c(/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO5S/c1-11-9-16(24-15-6-4-3-5-14(15)23-2)13(18(21)22)10-12(11)7-8-17(19)20/h3-10H,1-2H3,(H,19,20)/b8-7+
InChIKeyDIKDCHOZEBWXGK-BQYQJAHWSA-N
MW345.38 g/mol
LogP4.16
Rot. Bonds6

About (E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid

(E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid (PubChem CID 10958898) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is (E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid
PubChem CID10958898
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name(E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid
SMILESCOc1ccccc1Sc1cc(C)c(/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO5S/c1-11-9-16(24-15-6-4-3-5-14(15)23-2)13(18(21)22)10-12(11)7-8-17(19)20/h3-10H,1-2H3,(H,19,20)/b8-7+
InChIKeyDIKDCHOZEBWXGK-BQYQJAHWSA-N
XLogP4.16
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
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

3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid
CID 171027758
2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol
CID 83004088
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
(E)-3-(4-cyano-5-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171026818
1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613928
(E)-3-[2-(difluoromethoxy)-5-methyl-4-nitrophenyl]prop-2-enoic acid
CID 171027878
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
1-methoxy-4-(2-methoxyphenyl)sulfanyl-2,5-dimethylbenzene
CID 18738928
(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82449680

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid (CID 10958898) is (E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid is COc1ccccc1Sc1cc(C)c(/C=C/C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid?
The InChIKey is DIKDCHOZEBWXGK-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-11-9-16(24-15-6-4-3-5-14(15)23-2)13(18(21)22)10-12(11)7-8-17(19)20/h3-10H,1-2H3,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid has a molecular weight of 345.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 10958898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).