tert-butyl 3-acetylsulfanylpropanoate

C9H16O3S — CID 57044591

IUPACtert-butyl 3-acetylsulfanylpropanoate
SMILESCC(=O)SCCC(=O)OC(C)(C)C
InChIInChI=1S/C9H16O3S/c1-7(10)13-6-5-8(11)12-9(2,3)4/h5-6H2,1-4H3
InChIKeyJOPXYRCFRPTCLQ-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl 3-acetylsulfanylpropanoate

tert-butyl 3-acetylsulfanylpropanoate (PubChem CID 57044591) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is tert-butyl 3-acetylsulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-acetylsulfanylpropanoate
PubChem CID57044591
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nametert-butyl 3-acetylsulfanylpropanoate
SMILESCC(=O)SCCC(=O)OC(C)(C)C
InChIInChI=1S/C9H16O3S/c1-7(10)13-6-5-8(11)12-9(2,3)4/h5-6H2,1-4H3
InChIKeyJOPXYRCFRPTCLQ-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.00
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

Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Methyl 3-(butylsulfanyl)propanoate
CID 560521
t-Butyl 2-(dimethyl-lambda 4-sulfanylidene)acetate
CID 10997584
Tert-butyl 2-tert-butylsulfanylacetate
CID 11148405
Dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium
CID 11196174
Methyl 3-butylsulfanyl-2-methylpropanoate
CID 15072220
Tert-butyl 3-methylsulfanylpropanoate
CID 21760301
Tert-butyl 2-(thiolan-1-ium-1-yl)acetate
CID 59015622
Tert-butyl 2-(acetylthio)acetate
CID 86001307
Tert-butyl 1,3-dithiane-2-carboxylate
CID 86007917
Ethyl 2-(2,2-dimethylpropanoylsulfanyl)acetate
CID 86125696
(2-t-Butoxy-2-oxoethyl)(dimethyl)sulfanium bromide
CID 129755676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetylsulfanylpropanoate?
The IUPAC name of tert-butyl 3-acetylsulfanylpropanoate (CID 57044591) is tert-butyl 3-acetylsulfanylpropanoate.
What is the SMILES notation for tert-butyl 3-acetylsulfanylpropanoate?
The canonical SMILES for tert-butyl 3-acetylsulfanylpropanoate is CC(=O)SCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-acetylsulfanylpropanoate?
The InChIKey is JOPXYRCFRPTCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(10)13-6-5-8(11)12-9(2,3)4/h5-6H2,1-4H3.
What are the key properties of tert-butyl 3-acetylsulfanylpropanoate?
tert-butyl 3-acetylsulfanylpropanoate has a molecular weight of 204.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetylsulfanylpropanoate is sourced from PubChem (CID 57044591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).