[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate

C12H15NO4S — CID 887305

IUPAC[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC[C@H](C)OC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-3-9(2)17-12(14)8-18-11-7-5-4-6-10(11)13(15)16/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyYKUWEINLKZCLDF-VIFPVBQESA-N
MW269.32 g/mol
LogP3.03
Rot. Bonds6

About [(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate

[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 887305) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID887305
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC[C@H](C)OC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-3-9(2)17-12(14)8-18-11-7-5-4-6-10(11)13(15)16/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyYKUWEINLKZCLDF-VIFPVBQESA-N
XLogP3.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.03
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

butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946290
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946053
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8941932
ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
CID 91585460
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8945955
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (CID 887305) is [(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is CC[C@H](C)OC(=O)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is YKUWEINLKZCLDF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-9(2)17-12(14)8-18-11-7-5-4-6-10(11)13(15)16/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 269.32 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 887305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).