1H-isothiochromen-1-yl formate

C10H8O2S — CID 174313609

IUPAC1H-isothiochromen-1-yl formate
SMILESO=COC1SC=Cc2ccccc21
InChIInChI=1S/C10H8O2S/c11-7-12-10-9-4-2-1-3-8(9)5-6-13-10/h1-7,10H
InChIKeyXYCXPYJSTISFJT-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.58
Rot. Bonds2

About 1H-isothiochromen-1-yl formate

1H-isothiochromen-1-yl formate (PubChem CID 174313609) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 1H-isothiochromen-1-yl formate.

Molecular Properties

Compound Name1H-isothiochromen-1-yl formate
PubChem CID174313609
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name1H-isothiochromen-1-yl formate
SMILESO=COC1SC=Cc2ccccc21
InChIInChI=1S/C10H8O2S/c11-7-12-10-9-4-2-1-3-8(9)5-6-13-10/h1-7,10H
InChIKeyXYCXPYJSTISFJT-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-isothiochromen-1-yl formate?
The IUPAC name of 1H-isothiochromen-1-yl formate (CID 174313609) is 1H-isothiochromen-1-yl formate.
What is the SMILES notation for 1H-isothiochromen-1-yl formate?
The canonical SMILES for 1H-isothiochromen-1-yl formate is O=COC1SC=Cc2ccccc21.
What is the InChIKey of 1H-isothiochromen-1-yl formate?
The InChIKey is XYCXPYJSTISFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c11-7-12-10-9-4-2-1-3-8(9)5-6-13-10/h1-7,10H.
What are the key properties of 1H-isothiochromen-1-yl formate?
1H-isothiochromen-1-yl formate has a molecular weight of 192.24 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-isothiochromen-1-yl formate is sourced from PubChem (CID 174313609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).