tert-butyl 2-(oxan-4-ylsulfanyl)propanoate

C12H22O3S — CID 66338662

IUPACtert-butyl 2-(oxan-4-ylsulfanyl)propanoate
SMILESCC(SC1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O3S/c1-9(11(13)15-12(2,3)4)16-10-5-7-14-8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyFVVSAHZXCXQFSU-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 2-(oxan-4-ylsulfanyl)propanoate

tert-butyl 2-(oxan-4-ylsulfanyl)propanoate (PubChem CID 66338662) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is tert-butyl 2-(oxan-4-ylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(oxan-4-ylsulfanyl)propanoate
PubChem CID66338662
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Nametert-butyl 2-(oxan-4-ylsulfanyl)propanoate
SMILESCC(SC1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O3S/c1-9(11(13)15-12(2,3)4)16-10-5-7-14-8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyFVVSAHZXCXQFSU-UHFFFAOYSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(oxan-4-ylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(oxan-4-ylsulfanyl)propanoate (CID 66338662) is tert-butyl 2-(oxan-4-ylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(oxan-4-ylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(oxan-4-ylsulfanyl)propanoate is CC(SC1CCOCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(oxan-4-ylsulfanyl)propanoate?
The InChIKey is FVVSAHZXCXQFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-9(11(13)15-12(2,3)4)16-10-5-7-14-8-6-10/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(oxan-4-ylsulfanyl)propanoate?
tert-butyl 2-(oxan-4-ylsulfanyl)propanoate has a molecular weight of 246.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(oxan-4-ylsulfanyl)propanoate is sourced from PubChem (CID 66338662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).