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

C10H18O3S — CID 15738046

IUPAC(1-methylsulfanyl-1-oxoheptan-2-yl) acetate
SMILESCCCCCC(OC(C)=O)C(=O)SC
InChIInChI=1S/C10H18O3S/c1-4-5-6-7-9(10(12)14-3)13-8(2)11/h9H,4-7H2,1-3H3
InChIKeyXAURVHKFGMKOSW-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.39
Rot. Bonds6

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

(1-methylsulfanyl-1-oxoheptan-2-yl) acetate (PubChem CID 15738046) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is (1-methylsulfanyl-1-oxoheptan-2-yl) acetate.

Molecular Properties

Compound Name(1-methylsulfanyl-1-oxoheptan-2-yl) acetate
PubChem CID15738046
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name(1-methylsulfanyl-1-oxoheptan-2-yl) acetate
SMILESCCCCCC(OC(C)=O)C(=O)SC
InChIInChI=1S/C10H18O3S/c1-4-5-6-7-9(10(12)14-3)13-8(2)11/h9H,4-7H2,1-3H3
InChIKeyXAURVHKFGMKOSW-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.39
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'}

Analyze (1-methylsulfanyl-1-oxoheptan-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfanyl-1-oxoheptan-2-yl) acetate?
The IUPAC name of (1-methylsulfanyl-1-oxoheptan-2-yl) acetate (CID 15738046) is (1-methylsulfanyl-1-oxoheptan-2-yl) acetate.
What is the SMILES notation for (1-methylsulfanyl-1-oxoheptan-2-yl) acetate?
The canonical SMILES for (1-methylsulfanyl-1-oxoheptan-2-yl) acetate is CCCCCC(OC(C)=O)C(=O)SC.
What is the InChIKey of (1-methylsulfanyl-1-oxoheptan-2-yl) acetate?
The InChIKey is XAURVHKFGMKOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-4-5-6-7-9(10(12)14-3)13-8(2)11/h9H,4-7H2,1-3H3.
What are the key properties of (1-methylsulfanyl-1-oxoheptan-2-yl) acetate?
(1-methylsulfanyl-1-oxoheptan-2-yl) acetate has a molecular weight of 218.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfanyl-1-oxoheptan-2-yl) acetate is sourced from PubChem (CID 15738046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).