4-methyl-2-(2-methylpropyl)-1,3-oxathiane

C9H18OS — CID 59309455

IUPAC4-methyl-2-(2-methylpropyl)-1,3-oxathiane
SMILESCC(C)CC1OCCC(C)S1
InChIInChI=1S/C9H18OS/c1-7(2)6-9-10-5-4-8(3)11-9/h7-9H,4-6H2,1-3H3
InChIKeyXHWVCCPGTHTQPU-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.90
Rot. Bonds2

About 4-methyl-2-(2-methylpropyl)-1,3-oxathiane

4-methyl-2-(2-methylpropyl)-1,3-oxathiane (PubChem CID 59309455) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpropyl)-1,3-oxathiane.

Molecular Properties

Compound Name4-methyl-2-(2-methylpropyl)-1,3-oxathiane
PubChem CID59309455
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name4-methyl-2-(2-methylpropyl)-1,3-oxathiane
SMILESCC(C)CC1OCCC(C)S1
InChIInChI=1S/C9H18OS/c1-7(2)6-9-10-5-4-8(3)11-9/h7-9H,4-6H2,1-3H3
InChIKeyXHWVCCPGTHTQPU-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpropyl)-1,3-oxathiane?
The IUPAC name of 4-methyl-2-(2-methylpropyl)-1,3-oxathiane (CID 59309455) is 4-methyl-2-(2-methylpropyl)-1,3-oxathiane.
What is the SMILES notation for 4-methyl-2-(2-methylpropyl)-1,3-oxathiane?
The canonical SMILES for 4-methyl-2-(2-methylpropyl)-1,3-oxathiane is CC(C)CC1OCCC(C)S1.
What is the InChIKey of 4-methyl-2-(2-methylpropyl)-1,3-oxathiane?
The InChIKey is XHWVCCPGTHTQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-7(2)6-9-10-5-4-8(3)11-9/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-methyl-2-(2-methylpropyl)-1,3-oxathiane?
4-methyl-2-(2-methylpropyl)-1,3-oxathiane has a molecular weight of 174.31 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpropyl)-1,3-oxathiane is sourced from PubChem (CID 59309455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).