S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate

C14H12NO3S- — CID 134111873

IUPACS-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate
SMILESCC(=O)SC([CH-][N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C14H12NO3S/c1-10(16)19-14(9-15(17)18)13-7-6-11-4-2-3-5-12(11)8-13/h2-9,14H,1H3/q-1
InChIKeyCNWWIULZNBRQNY-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.60
Rot. Bonds4

About S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate

S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate (PubChem CID 134111873) has the molecular formula C14H12NO3S- and a molecular weight of 274.32 g/mol. Its IUPAC name is S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate.

Molecular Properties

Compound NameS-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate
PubChem CID134111873
Molecular FormulaC14H12NO3S-
Molecular Weight274.32 g/mol
Exact Mass274.05
IUPAC NameS-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate
SMILESCC(=O)SC([CH-][N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C14H12NO3S/c1-10(16)19-14(9-15(17)18)13-7-6-11-4-2-3-5-12(11)8-13/h2-9,14H,1H3/q-1
InChIKeyCNWWIULZNBRQNY-UHFFFAOYSA-N
XLogP3.60
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate?
The IUPAC name of S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate (CID 134111873) is S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate.
What is the SMILES notation for S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate?
The canonical SMILES for S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate is CC(=O)SC([CH-][N+](=O)[O-])c1ccc2ccccc2c1.
What is the InChIKey of S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate?
The InChIKey is CNWWIULZNBRQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NO3S/c1-10(16)19-14(9-15(17)18)13-7-6-11-4-2-3-5-12(11)8-13/h2-9,14H,1H3/q-1.
What are the key properties of S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate?
S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate has a molecular weight of 274.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate is sourced from PubChem (CID 134111873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).