4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane

C11H22OS — CID 18539823

IUPAC4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane
SMILESCCCC(C)C1OCCC(C)(C)S1
InChIInChI=1S/C11H22OS/c1-5-6-9(2)10-12-8-7-11(3,4)13-10/h9-10H,5-8H2,1-4H3
InChIKeyJRIAPXHHPSGPKS-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.68
Rot. Bonds3

About 4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane

4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane (PubChem CID 18539823) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane.

Molecular Properties

Compound Name4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane
PubChem CID18539823
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane
SMILESCCCC(C)C1OCCC(C)(C)S1
InChIInChI=1S/C11H22OS/c1-5-6-9(2)10-12-8-7-11(3,4)13-10/h9-10H,5-8H2,1-4H3
InChIKeyJRIAPXHHPSGPKS-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane?
The IUPAC name of 4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane (CID 18539823) is 4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane.
What is the SMILES notation for 4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane?
The canonical SMILES for 4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane is CCCC(C)C1OCCC(C)(C)S1.
What is the InChIKey of 4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane?
The InChIKey is JRIAPXHHPSGPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-5-6-9(2)10-12-8-7-11(3,4)13-10/h9-10H,5-8H2,1-4H3.
What are the key properties of 4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane?
4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane has a molecular weight of 202.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-pentan-2-yl-1,3-oxathiane is sourced from PubChem (CID 18539823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).