4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine

C13H18N2O4S — CID 90159523

IUPAC4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine
SMILESCOc1cc(SCCN2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4S/c1-18-12-8-11(15(16)17)9-13(10-12)20-7-4-14-2-5-19-6-3-14/h8-10H,2-7H2,1H3
InChIKeyVNFBXRVNLNBPMY-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.03
Rot. Bonds6

About 4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine

4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine (PubChem CID 90159523) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine.

Molecular Properties

Compound Name4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine
PubChem CID90159523
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine
SMILESCOc1cc(SCCN2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4S/c1-18-12-8-11(15(16)17)9-13(10-12)20-7-4-14-2-5-19-6-3-14/h8-10H,2-7H2,1H3
InChIKeyVNFBXRVNLNBPMY-UHFFFAOYSA-N
XLogP2.03
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene
CID 80737439
4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine
CID 90002077
4-[2-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanylethyl]morpholine
CID 133408471
4-[2-(2-chloro-3-fluoro-5-nitrophenoxy)ethyl]morpholine
CID 118961391
7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 72950986
4-[2-(4-methylphenyl)sulfanylethyl]morpholine
CID 21317501
1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene
CID 80737157
2-methyl-4-(2-morpholin-4-ylethylsulfanyl)aniline
CID 79148751
N-[(2-methoxy-5-nitrophenyl)methyl]-2-morpholin-4-ylethanamine
CID 43212568
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine
CID 80777688
2-morpholin-4-ylethyl 3,5-dimethoxybenzoate
CID 50896866
4-(2-nitroethyl)morpholine
CID 66731033

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine?
The IUPAC name of 4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine (CID 90159523) is 4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine.
What is the SMILES notation for 4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine?
The canonical SMILES for 4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine is COc1cc(SCCN2CCOCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine?
The InChIKey is VNFBXRVNLNBPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-18-12-8-11(15(16)17)9-13(10-12)20-7-4-14-2-5-19-6-3-14/h8-10H,2-7H2,1H3.
What are the key properties of 4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine?
4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine has a molecular weight of 298.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine is sourced from PubChem (CID 90159523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).