(4-nitrophenyl) 2-benzylsulfanylacetate

C15H13NO4S — CID 14410541

IUPAC(4-nitrophenyl) 2-benzylsulfanylacetate
SMILESO=C(CSCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4S/c17-15(11-21-10-12-4-2-1-3-5-12)20-14-8-6-13(7-9-14)16(18)19/h1-9H,10-11H2
InChIKeyQAHGIBSHTYWDNP-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.43
Rot. Bonds6

About (4-nitrophenyl) 2-benzylsulfanylacetate

(4-nitrophenyl) 2-benzylsulfanylacetate (PubChem CID 14410541) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (4-nitrophenyl) 2-benzylsulfanylacetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-benzylsulfanylacetate
PubChem CID14410541
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(4-nitrophenyl) 2-benzylsulfanylacetate
SMILESO=C(CSCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4S/c17-15(11-21-10-12-4-2-1-3-5-12)20-14-8-6-13(7-9-14)16(18)19/h1-9H,10-11H2
InChIKeyQAHGIBSHTYWDNP-UHFFFAOYSA-N
XLogP3.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.43
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
bis(4-nitrophenyl) (2R)-2-benzylbutanedioate
CID 15816859
CID 174317395
CID 174317395
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-benzylsulfanylacetate?
The IUPAC name of (4-nitrophenyl) 2-benzylsulfanylacetate (CID 14410541) is (4-nitrophenyl) 2-benzylsulfanylacetate.
What is the SMILES notation for (4-nitrophenyl) 2-benzylsulfanylacetate?
The canonical SMILES for (4-nitrophenyl) 2-benzylsulfanylacetate is O=C(CSCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-benzylsulfanylacetate?
The InChIKey is QAHGIBSHTYWDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15(11-21-10-12-4-2-1-3-5-12)20-14-8-6-13(7-9-14)16(18)19/h1-9H,10-11H2.
What are the key properties of (4-nitrophenyl) 2-benzylsulfanylacetate?
(4-nitrophenyl) 2-benzylsulfanylacetate has a molecular weight of 303.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-benzylsulfanylacetate is sourced from PubChem (CID 14410541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).