methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate

C15H19NO6S2 — CID 10474494

IUPACmethyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(SCCC(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19NO6S2/c1-21-13(17)6-8-23-15(24-9-7-14(18)22-2)11-4-3-5-12(10-11)16(19)20/h3-5,10,15H,6-9H2,1-2H3
InChIKeyUBPGTCCFYYJGJO-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.19
Rot. Bonds10

About methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate

methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate (PubChem CID 10474494) has the molecular formula C15H19NO6S2 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
PubChem CID10474494
Molecular FormulaC15H19NO6S2
Molecular Weight373.45 g/mol
Exact Mass373.07
IUPAC Namemethyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(SCCC(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19NO6S2/c1-21-13(17)6-8-23-15(24-9-7-14(18)22-2)11-4-3-5-12(10-11)16(19)20/h3-5,10,15H,6-9H2,1-2H3
InChIKeyUBPGTCCFYYJGJO-UHFFFAOYSA-N
XLogP3.19
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate
CID 10020338
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate
CID 8766037
N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide
CID 4269008
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
methyl 3-[4-[2-(3-nitrophenyl)ethynyl]phenyl]propanoate
CID 58319122
methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
CID 8561073
methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate
CID 102283281
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate (CID 10474494) is methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate is COC(=O)CCSC(SCCC(=O)OC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate?
The InChIKey is UBPGTCCFYYJGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S2/c1-21-13(17)6-8-23-15(24-9-7-14(18)22-2)11-4-3-5-12(10-11)16(19)20/h3-5,10,15H,6-9H2,1-2H3.
What are the key properties of methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate?
methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate has a molecular weight of 373.45 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate is sourced from PubChem (CID 10474494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).