ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate

C11H13NO3S — CID 123647314

IUPACethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
SMILESCCOC(=O)C(N=O)Sc1ccc(C)cc1
InChIInChI=1S/C11H13NO3S/c1-3-15-11(13)10(12-14)16-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyAOOPHNGQGBCWPH-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.74
Rot. Bonds5

About ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate

ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate (PubChem CID 123647314) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
PubChem CID123647314
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Nameethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
SMILESCCOC(=O)C(N=O)Sc1ccc(C)cc1
InChIInChI=1S/C11H13NO3S/c1-3-15-11(13)10(12-14)16-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyAOOPHNGQGBCWPH-UHFFFAOYSA-N
XLogP2.74
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate
CID 134937106
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
CID 175293907

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate (CID 123647314) is ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate is CCOC(=O)C(N=O)Sc1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate?
The InChIKey is AOOPHNGQGBCWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-3-15-11(13)10(12-14)16-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate?
ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate has a molecular weight of 239.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate is sourced from PubChem (CID 123647314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).