2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide

C14H16O3S2 — CID 14955848

IUPAC2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide
SMILESCCCC1CSC2=C(O1)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C14H16O3S2/c1-2-5-10-8-18-12-9-19(15,16)13-7-4-3-6-11(13)14(12)17-10/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyHIKKHXXAFPBQQJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.07
Rot. Bonds2

About 2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide

2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide (PubChem CID 14955848) has the molecular formula C14H16O3S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide.

Molecular Properties

Compound Name2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide
PubChem CID14955848
Molecular FormulaC14H16O3S2
Molecular Weight296.41 g/mol
Exact Mass296.05
IUPAC Name2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide
SMILESCCCC1CSC2=C(O1)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C14H16O3S2/c1-2-5-10-8-18-12-9-19(15,16)13-7-4-3-6-11(13)14(12)17-10/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyHIKKHXXAFPBQQJ-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide?
The IUPAC name of 2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide (CID 14955848) is 2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide.
What is the SMILES notation for 2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide?
The canonical SMILES for 2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide is CCCC1CSC2=C(O1)c1ccccc1S(=O)(=O)C2.
What is the InChIKey of 2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide?
The InChIKey is HIKKHXXAFPBQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S2/c1-2-5-10-8-18-12-9-19(15,16)13-7-4-3-6-11(13)14(12)17-10/h3-4,6-7,10H,2,5,8-9H2,1H3.
What are the key properties of 2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide?
2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide has a molecular weight of 296.41 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3,5-dihydro-2H-thiochromeno[4,3-b][1,4]oxathiine 6,6-dioxide is sourced from PubChem (CID 14955848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).