2,2-di(propan-2-yl)-1,3-oxathiolane

C9H18OS — CID 27656

IUPAC2,2-di(propan-2-yl)-1,3-oxathiolane
SMILESCC(C)C1(C(C)C)OCCS1
InChIInChI=1S/C9H18OS/c1-7(2)9(8(3)4)10-5-6-11-9/h7-8H,5-6H2,1-4H3
InChIKeyOBNXFRXTSJYKSV-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.76
Rot. Bonds2

About 2,2-di(propan-2-yl)-1,3-oxathiolane

2,2-di(propan-2-yl)-1,3-oxathiolane (PubChem CID 27656) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2,2-di(propan-2-yl)-1,3-oxathiolane.

Molecular Properties

Compound Name2,2-di(propan-2-yl)-1,3-oxathiolane
PubChem CID27656
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2,2-di(propan-2-yl)-1,3-oxathiolane
SMILESCC(C)C1(C(C)C)OCCS1
InChIInChI=1S/C9H18OS/c1-7(2)9(8(3)4)10-5-6-11-9/h7-8H,5-6H2,1-4H3
InChIKeyOBNXFRXTSJYKSV-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-2-propan-2-yl-1,3-oxathiolane
CID 568480
(2R)-2-methyl-2-propan-2-yl-1,3-oxathiolane
CID 637781
(2S)-2-tert-butyl-2-methyl-1,3-oxathiolane
CID 637784
2-Tert-butyl-2-methyl-1,3-oxathiolane
CID 14265088
2-Isobutyl-2-methyl-1,3-oxathiolane
CID 15192111
2-(2-Methylpropoxy)thiolane
CID 15207543
3-Methoxy-2,4-dimethylthiolane
CID 19899985
4-Ethoxy-2,4-dimethylthiolane
CID 19899987
3-Methoxy-2-propan-2-ylthiolane
CID 20664836
2,2-Di(propan-2-yl)-1,3-oxathiane
CID 21037375
(2R,3R)-3-methoxy-2-propan-2-ylthiolane
CID 54572142
(2S,3S)-3-methoxy-2-propan-2-ylthiolane
CID 54572143

Frequently Asked Questions

What is the IUPAC name of 2,2-di(propan-2-yl)-1,3-oxathiolane?
The IUPAC name of 2,2-di(propan-2-yl)-1,3-oxathiolane (CID 27656) is 2,2-di(propan-2-yl)-1,3-oxathiolane.
What is the SMILES notation for 2,2-di(propan-2-yl)-1,3-oxathiolane?
The canonical SMILES for 2,2-di(propan-2-yl)-1,3-oxathiolane is CC(C)C1(C(C)C)OCCS1.
What is the InChIKey of 2,2-di(propan-2-yl)-1,3-oxathiolane?
The InChIKey is OBNXFRXTSJYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-7(2)9(8(3)4)10-5-6-11-9/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,2-di(propan-2-yl)-1,3-oxathiolane?
2,2-di(propan-2-yl)-1,3-oxathiolane has a molecular weight of 174.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(propan-2-yl)-1,3-oxathiolane is sourced from PubChem (CID 27656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).