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

C11H20O3S — CID 15738047

IUPAC(1-methylsulfanyl-1-oxooctan-2-yl) acetate
SMILESCCCCCCC(OC(C)=O)C(=O)SC
InChIInChI=1S/C11H20O3S/c1-4-5-6-7-8-10(11(13)15-3)14-9(2)12/h10H,4-8H2,1-3H3
InChIKeyFKRQVUSVXWIRDE-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.78
Rot. Bonds7

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

(1-methylsulfanyl-1-oxooctan-2-yl) acetate (PubChem CID 15738047) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is (1-methylsulfanyl-1-oxooctan-2-yl) acetate.

Molecular Properties

Compound Name(1-methylsulfanyl-1-oxooctan-2-yl) acetate
PubChem CID15738047
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name(1-methylsulfanyl-1-oxooctan-2-yl) acetate
SMILESCCCCCCC(OC(C)=O)C(=O)SC
InChIInChI=1S/C11H20O3S/c1-4-5-6-7-8-10(11(13)15-3)14-9(2)12/h10H,4-8H2,1-3H3
InChIKeyFKRQVUSVXWIRDE-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.78
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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Related Compounds

Hexadecanoic acid, 2-methoxy-5,6-bis(methylthio)-, methyl ester
CID 605664
3-(Methylthio)propyl nonanoate
CID 91699133
Ethyl 2-oxo-4-(2-tetrahydrothienyl)butyrate
CID 15373449
Ethyl 2-oxo-3-(thiolan-2-yl)propanoate
CID 46863587
Methyl 2-methoxy-6,7-bis(methylthio)heptadecanoate
CID 129724921
Methyl 2-methoxy-6,7-bis(methylthio)octadecanoate
CID 129724927
Hexadecanoic acid, 2-methoxy-6,7-bis(methylthio)-, methyl ester
CID 609495
propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate
CID 10680260
Methyl 2-methoxy-6,7-bis(methylsulfanyl)tetradecanoate
CID 10872224
Methyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate
CID 11132638
3-(Methylthio)propyl heptanoate
CID 91699132
Ethyl 2-methylsulfanyloctanoate
CID 10878636

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfanyl-1-oxooctan-2-yl) acetate?
The IUPAC name of (1-methylsulfanyl-1-oxooctan-2-yl) acetate (CID 15738047) is (1-methylsulfanyl-1-oxooctan-2-yl) acetate.
What is the SMILES notation for (1-methylsulfanyl-1-oxooctan-2-yl) acetate?
The canonical SMILES for (1-methylsulfanyl-1-oxooctan-2-yl) acetate is CCCCCCC(OC(C)=O)C(=O)SC.
What is the InChIKey of (1-methylsulfanyl-1-oxooctan-2-yl) acetate?
The InChIKey is FKRQVUSVXWIRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-4-5-6-7-8-10(11(13)15-3)14-9(2)12/h10H,4-8H2,1-3H3.
What are the key properties of (1-methylsulfanyl-1-oxooctan-2-yl) acetate?
(1-methylsulfanyl-1-oxooctan-2-yl) acetate has a molecular weight of 232.34 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfanyl-1-oxooctan-2-yl) acetate is sourced from PubChem (CID 15738047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).