2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole

C9H13NO3S — CID 106923970

IUPAC2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole
SMILESc1coc(SCCC2OCCCO2)n1
InChIInChI=1S/C9H13NO3S/c1-4-11-8(12-5-1)2-7-14-9-10-3-6-13-9/h3,6,8H,1-2,4-5,7H2
InChIKeyIWTIVLMQIYEONN-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.92
Rot. Bonds4

About 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole

2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole (PubChem CID 106923970) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole
PubChem CID106923970
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole
SMILESc1coc(SCCC2OCCCO2)n1
InChIInChI=1S/C9H13NO3S/c1-4-11-8(12-5-1)2-7-14-9-10-3-6-13-9/h3,6,8H,1-2,4-5,7H2
InChIKeyIWTIVLMQIYEONN-UHFFFAOYSA-N
XLogP1.92
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole (CID 106923970) is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole is c1coc(SCCC2OCCCO2)n1.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole?
The InChIKey is IWTIVLMQIYEONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-4-11-8(12-5-1)2-7-14-9-10-3-6-13-9/h3,6,8H,1-2,4-5,7H2.
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole?
2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole has a molecular weight of 215.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-oxazole is sourced from PubChem (CID 106923970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).