1-cyclobutyl-3-sulfanylpropan-1-one

C7H12OS — CID 89053234

IUPAC1-cyclobutyl-3-sulfanylpropan-1-one
SMILESO=C(CCS)C1CCC1
InChIInChI=1S/C7H12OS/c8-7(4-5-9)6-2-1-3-6/h6,9H,1-5H2
InChIKeyNNGNIELVWBEZSC-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.68
Rot. Bonds3

About 1-cyclobutyl-3-sulfanylpropan-1-one

1-cyclobutyl-3-sulfanylpropan-1-one (PubChem CID 89053234) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 1-cyclobutyl-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-cyclobutyl-3-sulfanylpropan-1-one
PubChem CID89053234
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name1-cyclobutyl-3-sulfanylpropan-1-one
SMILESO=C(CCS)C1CCC1
InChIInChI=1S/C7H12OS/c8-7(4-5-9)6-2-1-3-6/h6,9H,1-5H2
InChIKeyNNGNIELVWBEZSC-UHFFFAOYSA-N
XLogP1.68
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-sulfanylpropan-1-one?
The IUPAC name of 1-cyclobutyl-3-sulfanylpropan-1-one (CID 89053234) is 1-cyclobutyl-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-cyclobutyl-3-sulfanylpropan-1-one?
The canonical SMILES for 1-cyclobutyl-3-sulfanylpropan-1-one is O=C(CCS)C1CCC1.
What is the InChIKey of 1-cyclobutyl-3-sulfanylpropan-1-one?
The InChIKey is NNGNIELVWBEZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c8-7(4-5-9)6-2-1-3-6/h6,9H,1-5H2.
What are the key properties of 1-cyclobutyl-3-sulfanylpropan-1-one?
1-cyclobutyl-3-sulfanylpropan-1-one has a molecular weight of 144.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-sulfanylpropan-1-one is sourced from PubChem (CID 89053234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).