3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate

C12H22O3S — CID 18671331

IUPAC3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate
SMILESCC(C)CCOC(=O)CSC1CCCOC1
InChIInChI=1S/C12H22O3S/c1-10(2)5-7-15-12(13)9-16-11-4-3-6-14-8-11/h10-11H,3-9H2,1-2H3
InChIKeyWESVPFLAGFOVRG-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.49
Rot. Bonds6

About 3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate

3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate (PubChem CID 18671331) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate.

Molecular Properties

Compound Name3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate
PubChem CID18671331
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate
SMILESCC(C)CCOC(=O)CSC1CCCOC1
InChIInChI=1S/C12H22O3S/c1-10(2)5-7-15-12(13)9-16-11-4-3-6-14-8-11/h10-11H,3-9H2,1-2H3
InChIKeyWESVPFLAGFOVRG-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate?
The IUPAC name of 3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate (CID 18671331) is 3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate.
What is the SMILES notation for 3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate?
The canonical SMILES for 3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate is CC(C)CCOC(=O)CSC1CCCOC1.
What is the InChIKey of 3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate?
The InChIKey is WESVPFLAGFOVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-10(2)5-7-15-12(13)9-16-11-4-3-6-14-8-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate?
3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate has a molecular weight of 246.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(oxan-3-ylsulfanyl)acetate is sourced from PubChem (CID 18671331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).