4,5-di(propan-2-yl)-1,3-oxathiole

C9H16OS — CID 58520628

IUPAC4,5-di(propan-2-yl)-1,3-oxathiole
SMILESCC(C)C1=C(C(C)C)SCO1
InChIInChI=1S/C9H16OS/c1-6(2)8-9(7(3)4)11-5-10-8/h6-7H,5H2,1-4H3
InChIKeyKJJJCQIHCRKVDU-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.23
Rot. Bonds2

About 4,5-di(propan-2-yl)-1,3-oxathiole

4,5-di(propan-2-yl)-1,3-oxathiole (PubChem CID 58520628) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 4,5-di(propan-2-yl)-1,3-oxathiole.

Molecular Properties

Compound Name4,5-di(propan-2-yl)-1,3-oxathiole
PubChem CID58520628
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name4,5-di(propan-2-yl)-1,3-oxathiole
SMILESCC(C)C1=C(C(C)C)SCO1
InChIInChI=1S/C9H16OS/c1-6(2)8-9(7(3)4)11-5-10-8/h6-7H,5H2,1-4H3
InChIKeyKJJJCQIHCRKVDU-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-di(propan-2-yl)-1,3-oxathiole?
The IUPAC name of 4,5-di(propan-2-yl)-1,3-oxathiole (CID 58520628) is 4,5-di(propan-2-yl)-1,3-oxathiole.
What is the SMILES notation for 4,5-di(propan-2-yl)-1,3-oxathiole?
The canonical SMILES for 4,5-di(propan-2-yl)-1,3-oxathiole is CC(C)C1=C(C(C)C)SCO1.
What is the InChIKey of 4,5-di(propan-2-yl)-1,3-oxathiole?
The InChIKey is KJJJCQIHCRKVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-6(2)8-9(7(3)4)11-5-10-8/h6-7H,5H2,1-4H3.
What are the key properties of 4,5-di(propan-2-yl)-1,3-oxathiole?
4,5-di(propan-2-yl)-1,3-oxathiole has a molecular weight of 172.29 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yl)-1,3-oxathiole is sourced from PubChem (CID 58520628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).