1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one

C12H22O2S — CID 65133761

IUPAC1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one
SMILESCC(C)(C)SCC(=O)CC1CCOCC1
InChIInChI=1S/C12H22O2S/c1-12(2,3)15-9-11(13)8-10-4-6-14-7-5-10/h10H,4-9H2,1-3H3
InChIKeyUKKGPJUIYBZBHH-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.90
Rot. Bonds4

About 1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one

1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one (PubChem CID 65133761) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one
PubChem CID65133761
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one
SMILESCC(C)(C)SCC(=O)CC1CCOCC1
InChIInChI=1S/C12H22O2S/c1-12(2,3)15-9-11(13)8-10-4-6-14-7-5-10/h10H,4-9H2,1-3H3
InChIKeyUKKGPJUIYBZBHH-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one?
The IUPAC name of 1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one (CID 65133761) is 1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one?
The canonical SMILES for 1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one is CC(C)(C)SCC(=O)CC1CCOCC1.
What is the InChIKey of 1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one?
The InChIKey is UKKGPJUIYBZBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-12(2,3)15-9-11(13)8-10-4-6-14-7-5-10/h10H,4-9H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one?
1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one has a molecular weight of 230.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(oxan-4-yl)propan-2-one is sourced from PubChem (CID 65133761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).