ethyl (5-phenyliminodithiol-3-yl)sulfanylformate

C12H11NO2S3 — CID 13306660

IUPACethyl (5-phenyliminodithiol-3-yl)sulfanylformate
SMILESCCOC(=O)Sc1c/c(=N/c2ccccc2)ss1
InChIInChI=1S/C12H11NO2S3/c1-2-15-12(14)16-11-8-10(17-18-11)13-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b13-10-
InChIKeyBQDACWJMUDWHFH-RAXLEYEMSA-N
MW297.43 g/mol
LogP4.29
Rot. Bonds3

About ethyl (5-phenyliminodithiol-3-yl)sulfanylformate

ethyl (5-phenyliminodithiol-3-yl)sulfanylformate (PubChem CID 13306660) has the molecular formula C12H11NO2S3 and a molecular weight of 297.43 g/mol. Its IUPAC name is ethyl (5-phenyliminodithiol-3-yl)sulfanylformate.

Molecular Properties

Compound Nameethyl (5-phenyliminodithiol-3-yl)sulfanylformate
PubChem CID13306660
Molecular FormulaC12H11NO2S3
Molecular Weight297.43 g/mol
Exact Mass297.00
IUPAC Nameethyl (5-phenyliminodithiol-3-yl)sulfanylformate
SMILESCCOC(=O)Sc1c/c(=N/c2ccccc2)ss1
InChIInChI=1S/C12H11NO2S3/c1-2-15-12(14)16-11-8-10(17-18-11)13-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b13-10-
InChIKeyBQDACWJMUDWHFH-RAXLEYEMSA-N
XLogP4.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5-phenyliminodithiol-3-yl)sulfanylformate?
The IUPAC name of ethyl (5-phenyliminodithiol-3-yl)sulfanylformate (CID 13306660) is ethyl (5-phenyliminodithiol-3-yl)sulfanylformate.
What is the SMILES notation for ethyl (5-phenyliminodithiol-3-yl)sulfanylformate?
The canonical SMILES for ethyl (5-phenyliminodithiol-3-yl)sulfanylformate is CCOC(=O)Sc1c/c(=N/c2ccccc2)ss1.
What is the InChIKey of ethyl (5-phenyliminodithiol-3-yl)sulfanylformate?
The InChIKey is BQDACWJMUDWHFH-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H11NO2S3/c1-2-15-12(14)16-11-8-10(17-18-11)13-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b13-10-.
What are the key properties of ethyl (5-phenyliminodithiol-3-yl)sulfanylformate?
ethyl (5-phenyliminodithiol-3-yl)sulfanylformate has a molecular weight of 297.43 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5-phenyliminodithiol-3-yl)sulfanylformate is sourced from PubChem (CID 13306660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).