(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate

C15H13NO2S — CID 72528756

IUPAC(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate
SMILESCC(=O)ON=C1CCSc2ccc3ccccc3c21
InChIInChI=1S/C15H13NO2S/c1-10(17)18-16-13-8-9-19-14-7-6-11-4-2-3-5-12(11)15(13)14/h2-7H,8-9H2,1H3
InChIKeyCFQFXLQMBIRYHJ-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.60
Rot. Bonds1

About (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate

(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate (PubChem CID 72528756) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate.

Molecular Properties

Compound Name(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate
PubChem CID72528756
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate
SMILESCC(=O)ON=C1CCSc2ccc3ccccc3c21
InChIInChI=1S/C15H13NO2S/c1-10(17)18-16-13-8-9-19-14-7-6-11-4-2-3-5-12(11)15(13)14/h2-7H,8-9H2,1H3
InChIKeyCFQFXLQMBIRYHJ-UHFFFAOYSA-N
XLogP3.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate?
The IUPAC name of (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate (CID 72528756) is (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate.
What is the SMILES notation for (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate?
The canonical SMILES for (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate is CC(=O)ON=C1CCSc2ccc3ccccc3c21.
What is the InChIKey of (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate?
The InChIKey is CFQFXLQMBIRYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-10(17)18-16-13-8-9-19-14-7-6-11-4-2-3-5-12(11)15(13)14/h2-7H,8-9H2,1H3.
What are the key properties of (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate?
(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate has a molecular weight of 271.34 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino) acetate is sourced from PubChem (CID 72528756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).