butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate

C13H14F3NO4S — CID 2934544

IUPACbutan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCC(C)OC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3NO4S/c1-3-8(2)21-12(18)7-22-11-5-4-9(13(14,15)16)6-10(11)17(19)20/h4-6,8H,3,7H2,1-2H3
InChIKeySVLLAXAZDANVTD-UHFFFAOYSA-N
MW337.32 g/mol
LogP4.05
Rot. Bonds6

About butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate

butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 2934544) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namebutan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID2934544
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Namebutan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCC(C)OC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3NO4S/c1-3-8(2)21-12(18)7-22-11-5-4-9(13(14,15)16)6-10(11)17(19)20/h4-6,8H,3,7H2,1-2H3
InChIKeySVLLAXAZDANVTD-UHFFFAOYSA-N
XLogP4.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.05
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

ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
[(2R)-butan-2-yl] 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11862249
[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11888638
(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 1194476
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
CID 974778
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-propoxyphenyl)acetamide
CID 30725586
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (CID 2934544) is butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is CCC(C)OC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is SVLLAXAZDANVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-3-8(2)21-12(18)7-22-11-5-4-9(13(14,15)16)6-10(11)17(19)20/h4-6,8H,3,7H2,1-2H3.
What are the key properties of butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 337.32 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 2934544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).