1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one

C8H14O2S — CID 131226954

IUPAC1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one
SMILESCSCC(=O)CC1CCOC1
InChIInChI=1S/C8H14O2S/c1-11-6-8(9)4-7-2-3-10-5-7/h7H,2-6H2,1H3
InChIKeyAEECPOWHLXCZOD-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.35
Rot. Bonds4

About 1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one

1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one (PubChem CID 131226954) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one
PubChem CID131226954
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one
SMILESCSCC(=O)CC1CCOC1
InChIInChI=1S/C8H14O2S/c1-11-6-8(9)4-7-2-3-10-5-7/h7H,2-6H2,1H3
InChIKeyAEECPOWHLXCZOD-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one?
The IUPAC name of 1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one (CID 131226954) is 1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one.
What is the SMILES notation for 1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one?
The canonical SMILES for 1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one is CSCC(=O)CC1CCOC1.
What is the InChIKey of 1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one?
The InChIKey is AEECPOWHLXCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-11-6-8(9)4-7-2-3-10-5-7/h7H,2-6H2,1H3.
What are the key properties of 1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one?
1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one has a molecular weight of 174.26 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-(oxolan-3-yl)propan-2-one is sourced from PubChem (CID 131226954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).