propan-2-yl 2-(4-nitrophenyl)sulfanylacetate

C11H13NO4S — CID 15013409

IUPACpropan-2-yl 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-8(2)16-11(13)7-17-10-5-3-9(4-6-10)12(14)15/h3-6,8H,7H2,1-2H3
InChIKeyUJMOMAPYWSXGBT-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.64
Rot. Bonds5

About propan-2-yl 2-(4-nitrophenyl)sulfanylacetate

propan-2-yl 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 15013409) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is propan-2-yl 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-nitrophenyl)sulfanylacetate
PubChem CID15013409
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Namepropan-2-yl 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-8(2)16-11(13)7-17-10-5-3-9(4-6-10)12(14)15/h3-6,8H,7H2,1-2H3
InChIKeyUJMOMAPYWSXGBT-UHFFFAOYSA-N
XLogP2.64
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.64
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

propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate
CID 15013410
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132145
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132329
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 25162888
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321491
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132181
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24686555

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(4-nitrophenyl)sulfanylacetate (CID 15013409) is propan-2-yl 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(4-nitrophenyl)sulfanylacetate is CC(C)OC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is UJMOMAPYWSXGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8(2)16-11(13)7-17-10-5-3-9(4-6-10)12(14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of propan-2-yl 2-(4-nitrophenyl)sulfanylacetate?
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 255.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 15013409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).