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

C11H12ClNO4S — CID 15013410

IUPACpropan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClNO4S/c1-7(2)17-11(14)6-18-10-4-3-8(13(15)16)5-9(10)12/h3-5,7H,6H2,1-2H3
InChIKeyFARRGYXAUDGVFH-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.29
Rot. Bonds5

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

propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate (PubChem CID 15013410) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate
PubChem CID15013410
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Namepropan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClNO4S/c1-7(2)17-11(14)6-18-10-4-3-8(13(15)16)5-9(10)12/h3-5,7H,6H2,1-2H3
InChIKeyFARRGYXAUDGVFH-UHFFFAOYSA-N
XLogP3.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.29
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-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate
CID 133353855
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylethanone
CID 10522501
[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7035435
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
CID 133353880
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate
CID 95782859
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate (CID 15013410) is propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate is CC(C)OC(=O)CSc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate?
The InChIKey is FARRGYXAUDGVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-7(2)17-11(14)6-18-10-4-3-8(13(15)16)5-9(10)12/h3-5,7H,6H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate?
propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate has a molecular weight of 289.74 g/mol, XLogP of 3.29, 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-(2-chloro-4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 15013410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).