5-tert-butyl-2,2-dimethyl-1,3-oxathiane

C10H20OS — CID 554113

IUPAC5-tert-butyl-2,2-dimethyl-1,3-oxathiane
SMILESCC1(C)OCC(C(C)(C)C)CS1
InChIInChI=1S/C10H20OS/c1-9(2,3)8-6-11-10(4,5)12-7-8/h8H,6-7H2,1-5H3
InChIKeyDSAJLQCGSNSKOU-UHFFFAOYSA-N
MW188.34 g/mol
LogP3.15
Rot. Bonds

About 5-tert-butyl-2,2-dimethyl-1,3-oxathiane

5-tert-butyl-2,2-dimethyl-1,3-oxathiane (PubChem CID 554113) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 5-tert-butyl-2,2-dimethyl-1,3-oxathiane.

Molecular Properties

Compound Name5-tert-butyl-2,2-dimethyl-1,3-oxathiane
PubChem CID554113
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name5-tert-butyl-2,2-dimethyl-1,3-oxathiane
SMILESCC1(C)OCC(C(C)(C)C)CS1
InChIInChI=1S/C10H20OS/c1-9(2,3)8-6-11-10(4,5)12-7-8/h8H,6-7H2,1-5H3
InChIKeyDSAJLQCGSNSKOU-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,2-dimethyl-1,3-oxathiane?
The IUPAC name of 5-tert-butyl-2,2-dimethyl-1,3-oxathiane (CID 554113) is 5-tert-butyl-2,2-dimethyl-1,3-oxathiane.
What is the SMILES notation for 5-tert-butyl-2,2-dimethyl-1,3-oxathiane?
The canonical SMILES for 5-tert-butyl-2,2-dimethyl-1,3-oxathiane is CC1(C)OCC(C(C)(C)C)CS1.
What is the InChIKey of 5-tert-butyl-2,2-dimethyl-1,3-oxathiane?
The InChIKey is DSAJLQCGSNSKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-9(2,3)8-6-11-10(4,5)12-7-8/h8H,6-7H2,1-5H3.
What are the key properties of 5-tert-butyl-2,2-dimethyl-1,3-oxathiane?
5-tert-butyl-2,2-dimethyl-1,3-oxathiane has a molecular weight of 188.34 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,2-dimethyl-1,3-oxathiane is sourced from PubChem (CID 554113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).