propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate

C12H17NO3S — CID 79823041

IUPACpropan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate
SMILESCOc1cc(N)ccc1SCC(=O)OC(C)C
InChIInChI=1S/C12H17NO3S/c1-8(2)16-12(14)7-17-11-5-4-9(13)6-10(11)15-3/h4-6,8H,7,13H2,1-3H3
InChIKeyVLFWUFGIISQEQU-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.32
Rot. Bonds5

About propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate

propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate (PubChem CID 79823041) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate
PubChem CID79823041
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namepropan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate
SMILESCOc1cc(N)ccc1SCC(=O)OC(C)C
InChIInChI=1S/C12H17NO3S/c1-8(2)16-12(14)7-17-11-5-4-9(13)6-10(11)15-3/h4-6,8H,7,13H2,1-3H3
InChIKeyVLFWUFGIISQEQU-UHFFFAOYSA-N
XLogP2.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303372
3-(4-amino-2-methoxyphenyl)sulfanyl-2-methylpropanamide
CID 79829901
2-(4-amino-2-methoxyphenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 79830616
3-methoxy-4-(2-methylidenebutylsulfanyl)aniline
CID 79830261
3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol
CID 82849724
2-(4-amino-2-methoxyphenyl)sulfanyl-N-cyclopropyl-N-ethylacetamide
CID 79822776
2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 79827123
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
1-[2-(4-amino-2-methoxyphenyl)sulfanylacetyl]imidazolidin-2-one
CID 79822950
1-[2-(4-amino-2-methoxyphenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79830626
2-(4-amino-2-methoxyphenyl)sulfanylpropanamide
CID 79822587
methyl 2-(2,4-dimethoxyphenyl)sulfanylacetate
CID 117033993

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate (CID 79823041) is propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate is COc1cc(N)ccc1SCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate?
The InChIKey is VLFWUFGIISQEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(2)16-12(14)7-17-11-5-4-9(13)6-10(11)15-3/h4-6,8H,7,13H2,1-3H3.
What are the key properties of propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate?
propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate has a molecular weight of 255.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 79823041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).