3,5-dihydro-2H-1,4-oxathiepine

C5H8OS — CID 142668007

IUPAC3,5-dihydro-2H-1,4-oxathiepine
SMILESC1=COCCSC1
InChIInChI=1S/C5H8OS/c1-2-6-3-5-7-4-1/h1-2H,3-5H2
InChIKeyVQNQYJPDSLYBNY-UHFFFAOYSA-N
MW116.18 g/mol
LogP1.26
Rot. Bonds

About 3,5-dihydro-2H-1,4-oxathiepine

3,5-dihydro-2H-1,4-oxathiepine (PubChem CID 142668007) has the molecular formula C5H8OS and a molecular weight of 116.18 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-oxathiepine.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-oxathiepine
PubChem CID142668007
Molecular FormulaC5H8OS
Molecular Weight116.18 g/mol
Exact Mass116.03
IUPAC Name3,5-dihydro-2H-1,4-oxathiepine
SMILESC1=COCCSC1
InChIInChI=1S/C5H8OS/c1-2-6-3-5-7-4-1/h1-2H,3-5H2
InChIKeyVQNQYJPDSLYBNY-UHFFFAOYSA-N
XLogP1.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4H-1,3-Oxathiin
CID 19991511
2,3,5,6-Tetrahydro-1,4-oxathiocine
CID 129879427
3-(2-Ethenoxyethylsulfanyl)prop-1-ene
CID 18539675
5H-1,4-oxathiepine
CID 20471274
2H-1,3-Oxathiepine
CID 23353069
2-(Prop-1-enoxymethyl)thiirane
CID 57240713
3-methyl-6,7-dihydro-5H-1,4-oxathiepine
CID 58183487
1-(2-Ethylsulfanylethoxy)penta-1,4-diene;rutherfordium
CID 59029810
2-[[(E)-prop-1-enoxy]methyl]thiirane
CID 88775215
3-Methylsulfanyl-1-propoxyprop-1-ene
CID 123221448
2-(3-Ethoxyprop-2-enylsulfanyl)-2-methylpropane
CID 139682297
ethane;4H-1,3-oxathiine
CID 142173991

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-oxathiepine?
The IUPAC name of 3,5-dihydro-2H-1,4-oxathiepine (CID 142668007) is 3,5-dihydro-2H-1,4-oxathiepine.
What is the SMILES notation for 3,5-dihydro-2H-1,4-oxathiepine?
The canonical SMILES for 3,5-dihydro-2H-1,4-oxathiepine is C1=COCCSC1.
What is the InChIKey of 3,5-dihydro-2H-1,4-oxathiepine?
The InChIKey is VQNQYJPDSLYBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c1-2-6-3-5-7-4-1/h1-2H,3-5H2.
What are the key properties of 3,5-dihydro-2H-1,4-oxathiepine?
3,5-dihydro-2H-1,4-oxathiepine has a molecular weight of 116.18 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-oxathiepine is sourced from PubChem (CID 142668007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).