2,2-dimethyl-5-propan-2-yl-1,4-oxathiane

C9H18OS — CID 18541818

IUPAC2,2-dimethyl-5-propan-2-yl-1,4-oxathiane
SMILESCC(C)C1COC(C)(C)CS1
InChIInChI=1S/C9H18OS/c1-7(2)8-5-10-9(3,4)6-11-8/h7-8H,5-6H2,1-4H3
InChIKeyVVICMTJZNDYITD-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.55
Rot. Bonds1

About 2,2-dimethyl-5-propan-2-yl-1,4-oxathiane

2,2-dimethyl-5-propan-2-yl-1,4-oxathiane (PubChem CID 18541818) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-propan-2-yl-1,4-oxathiane.

Molecular Properties

Compound Name2,2-dimethyl-5-propan-2-yl-1,4-oxathiane
PubChem CID18541818
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2,2-dimethyl-5-propan-2-yl-1,4-oxathiane
SMILESCC(C)C1COC(C)(C)CS1
InChIInChI=1S/C9H18OS/c1-7(2)8-5-10-9(3,4)6-11-8/h7-8H,5-6H2,1-4H3
InChIKeyVVICMTJZNDYITD-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-2-propyl-1,3-oxathiane
CID 46195362
2,4,4-Trimethyl-1,3-oxathiane
CID 18539813
1,3-Oxathiane, 2-ethyl-4,4-dimethyl-
CID 18539814
Jmjgrbrvnkjamm-uhfffaoysa-
CID 21578782
2-Isopropyl-6-methyl-1,3-oxathiane
CID 544306
2,5-Diisopropyl-1,3-oxathiane
CID 557698
(5R)-2,2-dimethyl-5-propan-2-yl-1,4-oxathiane
CID 10910079
Butyraldehyde di-t-butyl thioacetal
CID 129804305
2-Isopropyl-2,6-dimethyl-1,3-oxathiane
CID 539489
2-Isopropyl-5-methyl-1,3-oxathiane
CID 544307
2,5,6-Trimethyl-1,3-oxathiane
CID 548225
2,2,5,6-Tetramethyl-1,3-oxathiane
CID 550352

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-propan-2-yl-1,4-oxathiane?
The IUPAC name of 2,2-dimethyl-5-propan-2-yl-1,4-oxathiane (CID 18541818) is 2,2-dimethyl-5-propan-2-yl-1,4-oxathiane.
What is the SMILES notation for 2,2-dimethyl-5-propan-2-yl-1,4-oxathiane?
The canonical SMILES for 2,2-dimethyl-5-propan-2-yl-1,4-oxathiane is CC(C)C1COC(C)(C)CS1.
What is the InChIKey of 2,2-dimethyl-5-propan-2-yl-1,4-oxathiane?
The InChIKey is VVICMTJZNDYITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-7(2)8-5-10-9(3,4)6-11-8/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-propan-2-yl-1,4-oxathiane?
2,2-dimethyl-5-propan-2-yl-1,4-oxathiane has a molecular weight of 174.31 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-propan-2-yl-1,4-oxathiane is sourced from PubChem (CID 18541818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).