2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate

C9H11NO4S2 — CID 86658143

IUPAC2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc2c(cn1)OCCS2
InChIInChI=1S/C9H11NO4S2/c1-16(11,12)14-6-7-4-9-8(5-10-7)13-2-3-15-9/h4-5H,2-3,6H2,1H3
InChIKeyWXDBIYAWOFLXAX-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.04
Rot. Bonds3

About 2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate

2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate (PubChem CID 86658143) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate.

Molecular Properties

Compound Name2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate
PubChem CID86658143
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc2c(cn1)OCCS2
InChIInChI=1S/C9H11NO4S2/c1-16(11,12)14-6-7-4-9-8(5-10-7)13-2-3-15-9/h4-5H,2-3,6H2,1H3
InChIKeyWXDBIYAWOFLXAX-UHFFFAOYSA-N
XLogP1.04
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate?
The IUPAC name of 2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate (CID 86658143) is 2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate.
What is the SMILES notation for 2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate?
The canonical SMILES for 2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate is CS(=O)(=O)OCc1cc2c(cn1)OCCS2.
What is the InChIKey of 2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate?
The InChIKey is WXDBIYAWOFLXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c1-16(11,12)14-6-7-4-9-8(5-10-7)13-2-3-15-9/h4-5H,2-3,6H2,1H3.
What are the key properties of 2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate?
2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate has a molecular weight of 261.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethyl methanesulfonate is sourced from PubChem (CID 86658143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).