methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate

C13H17NO5S — CID 66115762

IUPACmethyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO5S/c1-10(9-13(15)19-2)20(18)8-7-11-3-5-12(6-4-11)14(16)17/h3-6,10H,7-9H2,1-2H3
InChIKeyLXQUTCPYMMTNTM-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.84
Rot. Bonds7

About methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate

methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate (PubChem CID 66115762) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate
PubChem CID66115762
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO5S/c1-10(9-13(15)19-2)20(18)8-7-11-3-5-12(6-4-11)14(16)17/h3-6,10H,7-9H2,1-2H3
InChIKeyLXQUTCPYMMTNTM-UHFFFAOYSA-N
XLogP1.84
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
CID 23067147
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
2-[(4-nitrophenyl)methylsulfinyl]propanoic acid
CID 60983503
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
CID 139655382
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate?
The IUPAC name of methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate (CID 66115762) is methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate.
What is the SMILES notation for methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate?
The canonical SMILES for methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate is COC(=O)CC(C)S(=O)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate?
The InChIKey is LXQUTCPYMMTNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10(9-13(15)19-2)20(18)8-7-11-3-5-12(6-4-11)14(16)17/h3-6,10H,7-9H2,1-2H3.
What are the key properties of methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate?
methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate has a molecular weight of 299.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate is sourced from PubChem (CID 66115762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).