4-tert-butyl-1,3-oxathiolane

C7H14OS — CID 59536704

IUPAC4-tert-butyl-1,3-oxathiolane
SMILESCC(C)(C)C1COCS1
InChIInChI=1S/C7H14OS/c1-7(2,3)6-4-8-5-9-6/h6H,4-5H2,1-3H3
InChIKeyAYPREJXUSKTSNA-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.12
Rot. Bonds

About 4-tert-butyl-1,3-oxathiolane

4-tert-butyl-1,3-oxathiolane (PubChem CID 59536704) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 4-tert-butyl-1,3-oxathiolane.

Molecular Properties

Compound Name4-tert-butyl-1,3-oxathiolane
PubChem CID59536704
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name4-tert-butyl-1,3-oxathiolane
SMILESCC(C)(C)C1COCS1
InChIInChI=1S/C7H14OS/c1-7(2,3)6-4-8-5-9-6/h6H,4-5H2,1-3H3
InChIKeyAYPREJXUSKTSNA-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Ethyl-1,3-oxathiolane
CID 67192955
5-Tert-butyl-[1,3]oxathiolane
CID 15665659
6,6-Dimethyl-1,3-oxathiepane
CID 18723273
3-(Methoxymethyl)thiolane
CID 57609400
4-Propan-2-yl-1,3-oxathiolane
CID 58473789
3-Methyl-4-methylsulfanyloxolane
CID 59389594
(3R)-3-methyl-4-methylsulfanyloxolane
CID 59715834
4-Ethyl-4-(methoxymethyl)dithiolane
CID 59900010
7-Oxa-2-thiaspiro[3.4]octane
CID 66760140
3-(Methylsulfanylmethyl)oxolane
CID 66920717
2-Oxa-6-thiaspiro[3.4]octane
CID 118210159
3-Ethyl-3-(methylsulfanylmethyl)oxetane
CID 154620411

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-oxathiolane?
The IUPAC name of 4-tert-butyl-1,3-oxathiolane (CID 59536704) is 4-tert-butyl-1,3-oxathiolane.
What is the SMILES notation for 4-tert-butyl-1,3-oxathiolane?
The canonical SMILES for 4-tert-butyl-1,3-oxathiolane is CC(C)(C)C1COCS1.
What is the InChIKey of 4-tert-butyl-1,3-oxathiolane?
The InChIKey is AYPREJXUSKTSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-7(2,3)6-4-8-5-9-6/h6H,4-5H2,1-3H3.
What are the key properties of 4-tert-butyl-1,3-oxathiolane?
4-tert-butyl-1,3-oxathiolane has a molecular weight of 146.25 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-oxathiolane is sourced from PubChem (CID 59536704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).