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

C8H14O3S — CID 134975925

IUPAC(1-methylsulfanyl-1-oxopentan-2-yl) acetate
SMILESCCCC(OC(C)=O)C(=O)SC
InChIInChI=1S/C8H14O3S/c1-4-5-7(8(10)12-3)11-6(2)9/h7H,4-5H2,1-3H3
InChIKeyVZTWCYVZVWEDPN-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.61
Rot. Bonds4

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

(1-methylsulfanyl-1-oxopentan-2-yl) acetate (PubChem CID 134975925) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (1-methylsulfanyl-1-oxopentan-2-yl) acetate.

Molecular Properties

Compound Name(1-methylsulfanyl-1-oxopentan-2-yl) acetate
PubChem CID134975925
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(1-methylsulfanyl-1-oxopentan-2-yl) acetate
SMILESCCCC(OC(C)=O)C(=O)SC
InChIInChI=1S/C8H14O3S/c1-4-5-7(8(10)12-3)11-6(2)9/h7H,4-5H2,1-3H3
InChIKeyVZTWCYVZVWEDPN-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-Methyl 2-(acetyloxy)propanethioate
CID 57509249
Methylthio 2-(propionyloxy) propionate
CID 20831779
4-Methylsulfanyl-2-oxo-butyric acid ethyl ester
CID 10241320
2-acetyloxypentanethioic S-acid
CID 20492193
Propan-2-yl 4-methylsulfanyl-2-oxobutanoate
CID 44473619
2-Acetoxy-4-(methylthio)butanoic acid, methyl ester
CID 86132149
(1-Methylsulfanyl-4-oxopentan-3-yl) acetate
CID 124082962
Acetyl 2-acetyloxy-4-methylsulfanylbutanoate
CID 156145104
(1-Methylsulfanyl-1-oxopropan-2-yl) 2-methylsulfanylpropanoate
CID 174503918
Ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate
CID 10012467
S-Methyl 2-(acetyloxy)heptanethioate
CID 15738046
Ethyl 3-methylsulfanyl-2-oxobutanoate
CID 85763921

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfanyl-1-oxopentan-2-yl) acetate?
The IUPAC name of (1-methylsulfanyl-1-oxopentan-2-yl) acetate (CID 134975925) is (1-methylsulfanyl-1-oxopentan-2-yl) acetate.
What is the SMILES notation for (1-methylsulfanyl-1-oxopentan-2-yl) acetate?
The canonical SMILES for (1-methylsulfanyl-1-oxopentan-2-yl) acetate is CCCC(OC(C)=O)C(=O)SC.
What is the InChIKey of (1-methylsulfanyl-1-oxopentan-2-yl) acetate?
The InChIKey is VZTWCYVZVWEDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-4-5-7(8(10)12-3)11-6(2)9/h7H,4-5H2,1-3H3.
What are the key properties of (1-methylsulfanyl-1-oxopentan-2-yl) acetate?
(1-methylsulfanyl-1-oxopentan-2-yl) acetate has a molecular weight of 190.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfanyl-1-oxopentan-2-yl) acetate is sourced from PubChem (CID 134975925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).