[3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate

C12H22O3S — CID 15458143

IUPAC[3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate
SMILESCC(=O)OCCC(C)(C)SC1CCCCO1
InChIInChI=1S/C12H22O3S/c1-10(13)14-9-7-12(2,3)16-11-6-4-5-8-15-11/h11H,4-9H2,1-3H3
InChIKeyQCSITHHSJXAPHS-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.98
Rot. Bonds5

About [3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate

[3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate (PubChem CID 15458143) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is [3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate.

Molecular Properties

Compound Name[3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate
PubChem CID15458143
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name[3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate
SMILESCC(=O)OCCC(C)(C)SC1CCCCO1
InChIInChI=1S/C12H22O3S/c1-10(13)14-9-7-12(2,3)16-11-6-4-5-8-15-11/h11H,4-9H2,1-3H3
InChIKeyQCSITHHSJXAPHS-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate?
The IUPAC name of [3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate (CID 15458143) is [3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate.
What is the SMILES notation for [3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate?
The canonical SMILES for [3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate is CC(=O)OCCC(C)(C)SC1CCCCO1.
What is the InChIKey of [3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate?
The InChIKey is QCSITHHSJXAPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-10(13)14-9-7-12(2,3)16-11-6-4-5-8-15-11/h11H,4-9H2,1-3H3.
What are the key properties of [3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate?
[3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate has a molecular weight of 246.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(oxan-2-ylsulfanyl)butyl] acetate is sourced from PubChem (CID 15458143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).