(1-methylsulfanyl-1-oxononan-2-yl) acetate

C12H22O3S — CID 11118354

IUPAC(1-methylsulfanyl-1-oxononan-2-yl) acetate
SMILESCCCCCCCC(OC(C)=O)C(=O)SC
InChIInChI=1S/C12H22O3S/c1-4-5-6-7-8-9-11(12(14)16-3)15-10(2)13/h11H,4-9H2,1-3H3
InChIKeyCKNDFLAESXRPSN-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.17
Rot. Bonds8

About (1-methylsulfanyl-1-oxononan-2-yl) acetate

(1-methylsulfanyl-1-oxononan-2-yl) acetate (PubChem CID 11118354) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is (1-methylsulfanyl-1-oxononan-2-yl) acetate.

Molecular Properties

Compound Name(1-methylsulfanyl-1-oxononan-2-yl) acetate
PubChem CID11118354
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name(1-methylsulfanyl-1-oxononan-2-yl) acetate
SMILESCCCCCCCC(OC(C)=O)C(=O)SC
InChIInChI=1S/C12H22O3S/c1-4-5-6-7-8-9-11(12(14)16-3)15-10(2)13/h11H,4-9H2,1-3H3
InChIKeyCKNDFLAESXRPSN-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylsulfanyl-1-oxononan-2-yl) acetate?
The IUPAC name of (1-methylsulfanyl-1-oxononan-2-yl) acetate (CID 11118354) is (1-methylsulfanyl-1-oxononan-2-yl) acetate.
What is the SMILES notation for (1-methylsulfanyl-1-oxononan-2-yl) acetate?
The canonical SMILES for (1-methylsulfanyl-1-oxononan-2-yl) acetate is CCCCCCCC(OC(C)=O)C(=O)SC.
What is the InChIKey of (1-methylsulfanyl-1-oxononan-2-yl) acetate?
The InChIKey is CKNDFLAESXRPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-5-6-7-8-9-11(12(14)16-3)15-10(2)13/h11H,4-9H2,1-3H3.
What are the key properties of (1-methylsulfanyl-1-oxononan-2-yl) acetate?
(1-methylsulfanyl-1-oxononan-2-yl) acetate has a molecular weight of 246.37 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfanyl-1-oxononan-2-yl) acetate is sourced from PubChem (CID 11118354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).