(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate

C15H21NO6S — CID 163768257

IUPAC(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate
SMILESCCOc1cc(COC(=O)CCCS)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C15H21NO6S/c1-3-20-13-8-11(10-22-15(17)6-5-7-23)12(16(18)19)9-14(13)21-4-2/h8-9,23H,3-7,10H2,1-2H3
InChIKeyWRIDJQSXQDEKFG-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.15
Rot. Bonds10

About (4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate

(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate (PubChem CID 163768257) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is (4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate.

Molecular Properties

Compound Name(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate
PubChem CID163768257
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate
SMILESCCOc1cc(COC(=O)CCCS)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C15H21NO6S/c1-3-20-13-8-11(10-22-15(17)6-5-7-23)12(16(18)19)9-14(13)21-4-2/h8-9,23H,3-7,10H2,1-2H3
InChIKeyWRIDJQSXQDEKFG-UHFFFAOYSA-N
XLogP3.15
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 163768251
2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate
CID 163504394
2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
CID 163504396
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
CID 89253882
(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
CID 89253886
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413
1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
CID 91718095

Frequently Asked Questions

What is the IUPAC name of (4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate?
The IUPAC name of (4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate (CID 163768257) is (4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate.
What is the SMILES notation for (4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate?
The canonical SMILES for (4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate is CCOc1cc(COC(=O)CCCS)c([N+](=O)[O-])cc1OCC.
What is the InChIKey of (4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate?
The InChIKey is WRIDJQSXQDEKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-3-20-13-8-11(10-22-15(17)6-5-7-23)12(16(18)19)9-14(13)21-4-2/h8-9,23H,3-7,10H2,1-2H3.
What are the key properties of (4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate?
(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate has a molecular weight of 343.40 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate is sourced from PubChem (CID 163768257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).