methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate

C14H19NO7S — CID 131984971

IUPACmethyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCOCCOc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO7S/c1-19-12-7-11(15(17)18)8-13(9-12)22-4-3-21-5-6-23-10-14(16)20-2/h7-9H,3-6,10H2,1-2H3
InChIKeyCTBCSKYHHKIYKN-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.90
Rot. Bonds11

About methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate

methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate (PubChem CID 131984971) has the molecular formula C14H19NO7S and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate
PubChem CID131984971
Molecular FormulaC14H19NO7S
Molecular Weight345.37 g/mol
Exact Mass345.09
IUPAC Namemethyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCOCCOc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO7S/c1-19-12-7-11(15(17)18)8-13(9-12)22-4-3-21-5-6-23-10-14(16)20-2/h7-9H,3-6,10H2,1-2H3
InChIKeyCTBCSKYHHKIYKN-UHFFFAOYSA-N
XLogP1.90
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine
CID 80743291
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
N,N-diethyl-2-(3-methoxy-5-nitrophenoxy)ethanamine
CID 142721432
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-(4-nitrophenyl)acetamide
CID 49313212
[3-(2-methoxyethoxy)-5-nitrophenyl]methanol
CID 177331610
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
1-fluoro-3-nitro-5-(2-propoxyethoxy)benzene
CID 80752062
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 49313061
3-(2-butoxyethoxy)-N-methyl-5-nitroaniline
CID 80862243
methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate
CID 135346558

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate (CID 131984971) is methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate is COC(=O)CSCCOCCOc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate?
The InChIKey is CTBCSKYHHKIYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO7S/c1-19-12-7-11(15(17)18)8-13(9-12)22-4-3-21-5-6-23-10-14(16)20-2/h7-9H,3-6,10H2,1-2H3.
What are the key properties of methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate?
methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate has a molecular weight of 345.37 g/mol, XLogP of 1.90, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(3-methoxy-5-nitrophenoxy)ethoxy]ethylsulfanyl]acetate is sourced from PubChem (CID 131984971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).