S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate

C12H13NO4S — CID 11119046

IUPACS-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate
SMILESC=C(C(=O)SCC)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4S/c1-3-18-12(15)8(2)11(14)9-4-6-10(7-5-9)13(16)17/h4-7,11,14H,2-3H2,1H3
InChIKeyWKIZFDZSQGWINU-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.46
Rot. Bonds5

About S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate

S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate (PubChem CID 11119046) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate.

Molecular Properties

Compound NameS-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate
PubChem CID11119046
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC NameS-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate
SMILESC=C(C(=O)SCC)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4S/c1-3-18-12(15)8(2)11(14)9-4-6-10(7-5-9)13(16)17/h4-7,11,14H,2-3H2,1H3
InChIKeyWKIZFDZSQGWINU-UHFFFAOYSA-N
XLogP2.46
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.46
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-Buten-2-one, 3-[hydroxy(4-nitrophenyl)methyl]-
CID 11138668
Methyl 2-(hydroxy(4-nitrophenyl)methyl)acrylate
CID 11368377
(r)-2-(Hydroxy(4-nitrophenyl)methyl)cyclohex-2-enone
CID 16758565
2-(Hydroxy(4-nitrophenyl)methyl)cyclohexanone
CID 279739
Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 10729402
Propyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 54772042
4-Hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-4-methylpent-1-en-3-one
CID 24867784
2-Hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 54768688
2-[Hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid
CID 101133168
Ethyl 3-hydroxy-3-(4-nitrophenyl)propanoate
CID 10060147
2-Cyclohexen-1-one, 2-[hydroxy(4-nitrophenyl)methyl]-
CID 6636299
2-(Hydroxy(4-nitrophenyl)methyl)cyclopent-2-en-1-one
CID 5247182

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate?
The IUPAC name of S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate (CID 11119046) is S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate.
What is the SMILES notation for S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate?
The canonical SMILES for S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate is C=C(C(=O)SCC)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate?
The InChIKey is WKIZFDZSQGWINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-3-18-12(15)8(2)11(14)9-4-6-10(7-5-9)13(16)17/h4-7,11,14H,2-3H2,1H3.
What are the key properties of S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate?
S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate has a molecular weight of 267.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate is sourced from PubChem (CID 11119046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).