7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine

C12H17NO3S — CID 91413637

IUPAC7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine
SMILESCOCC(Cc1cc2c(cn1)OCCS2)OC
InChIInChI=1S/C12H17NO3S/c1-14-8-10(15-2)5-9-6-12-11(7-13-9)16-3-4-17-12/h6-7,10H,3-5,8H2,1-2H3
InChIKeyBCNQESDWKVVTEN-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.77
Rot. Bonds5

About 7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine

7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine (PubChem CID 91413637) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine.

Molecular Properties

Compound Name7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine
PubChem CID91413637
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine
SMILESCOCC(Cc1cc2c(cn1)OCCS2)OC
InChIInChI=1S/C12H17NO3S/c1-14-8-10(15-2)5-9-6-12-11(7-13-9)16-3-4-17-12/h6-7,10H,3-5,8H2,1-2H3
InChIKeyBCNQESDWKVVTEN-UHFFFAOYSA-N
XLogP1.77
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine?
The IUPAC name of 7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine (CID 91413637) is 7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine.
What is the SMILES notation for 7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine?
The canonical SMILES for 7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine is COCC(Cc1cc2c(cn1)OCCS2)OC.
What is the InChIKey of 7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine?
The InChIKey is BCNQESDWKVVTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-14-8-10(15-2)5-9-6-12-11(7-13-9)16-3-4-17-12/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of 7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine?
7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine has a molecular weight of 255.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethoxypropyl)-2,3-dihydro-[1,4]oxathiino[2,3-c]pyridine is sourced from PubChem (CID 91413637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).