S-(4-nitrophenyl) ethanethioate

C8H7NO3S — CID 27050

IUPACS-(4-nitrophenyl) ethanethioate
SMILESCC(=O)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3S/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
InChIKeyQCGPFSMQZNLBCA-UHFFFAOYSA-N
MW197.22 g/mol
LogP2.23
Rot. Bonds2

About S-(4-nitrophenyl) ethanethioate

S-(4-nitrophenyl) ethanethioate (PubChem CID 27050) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is S-(4-nitrophenyl) ethanethioate.

Molecular Properties

Compound NameS-(4-nitrophenyl) ethanethioate
PubChem CID27050
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC NameS-(4-nitrophenyl) ethanethioate
SMILESCC(=O)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3S/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
InChIKeyQCGPFSMQZNLBCA-UHFFFAOYSA-N
XLogP2.23
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-nitrophenyl) ethanethioate?
The IUPAC name of S-(4-nitrophenyl) ethanethioate (CID 27050) is S-(4-nitrophenyl) ethanethioate.
What is the SMILES notation for S-(4-nitrophenyl) ethanethioate?
The canonical SMILES for S-(4-nitrophenyl) ethanethioate is CC(=O)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-(4-nitrophenyl) ethanethioate?
The InChIKey is QCGPFSMQZNLBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3.
What are the key properties of S-(4-nitrophenyl) ethanethioate?
S-(4-nitrophenyl) ethanethioate has a molecular weight of 197.22 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-nitrophenyl) ethanethioate is sourced from PubChem (CID 27050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).