(2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate

C13H11NO5S — CID 139648129

IUPAC(2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate
SMILESO=C(CSCc1ccco1)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5S/c15-13(9-20-8-10-4-3-7-18-10)19-12-6-2-1-5-11(12)14(16)17/h1-7H,8-9H2
InChIKeyAXYWOPACMVFXKR-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.03
Rot. Bonds6

About (2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate

(2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate (PubChem CID 139648129) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is (2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name(2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate
PubChem CID139648129
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name(2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate
SMILESO=C(CSCc1ccco1)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5S/c15-13(9-20-8-10-4-3-7-18-10)19-12-6-2-1-5-11(12)14(16)17/h1-7H,8-9H2
InChIKeyAXYWOPACMVFXKR-UHFFFAOYSA-N
XLogP3.03
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-(furan-2-ylmethyl)-2-(2-nitrophenoxy)propanamide
CID 4943832
2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline
CID 107352612
2-(furan-2-ylmethylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 112781003
(2-nitrophenyl) 2-morpholin-4-ylacetate
CID 164900000
(2-nitrophenyl) pent-4-ynoate
CID 137365147
1-(furan-2-yl)-2-(2-nitrophenoxy)ethanone
CID 60625939
2-(furan-2-ylmethylsulfanyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 112781013
(2-nitrophenyl) hexadecanoate
CID 4072416
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
(2-nitrophenyl) 2,2-diphenylacetate
CID 3339760
methyl N-[2-(furan-2-ylmethylsulfanyl)acetyl]carbamate
CID 67704889

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate?
The IUPAC name of (2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate (CID 139648129) is (2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate.
What is the SMILES notation for (2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate?
The canonical SMILES for (2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate is O=C(CSCc1ccco1)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate?
The InChIKey is AXYWOPACMVFXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c15-13(9-20-8-10-4-3-7-18-10)19-12-6-2-1-5-11(12)14(16)17/h1-7H,8-9H2.
What are the key properties of (2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate?
(2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate has a molecular weight of 293.30 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 2-(furan-2-ylmethylsulfanyl)acetate is sourced from PubChem (CID 139648129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).