S-(2-oxobutyl) butanethioate

C8H14O2S — CID 551284

IUPACS-(2-oxobutyl) butanethioate
SMILESCCCC(=O)SCC(=O)CC
InChIInChI=1S/C8H14O2S/c1-3-5-8(10)11-6-7(9)4-2/h3-6H2,1-2H3
InChIKeyBISOHKKLTGWDCY-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.03
Rot. Bonds5

About S-(2-oxobutyl) butanethioate

S-(2-oxobutyl) butanethioate (PubChem CID 551284) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is S-(2-oxobutyl) butanethioate.

Molecular Properties

Compound NameS-(2-oxobutyl) butanethioate
PubChem CID551284
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameS-(2-oxobutyl) butanethioate
SMILESCCCC(=O)SCC(=O)CC
InChIInChI=1S/C8H14O2S/c1-3-5-8(10)11-6-7(9)4-2/h3-6H2,1-2H3
InChIKeyBISOHKKLTGWDCY-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-butanoylsulfanylacetate
CID 545929
S-(2-aminoethyl) butanethioate;hydrochloride
CID 170992696
heptane-3,5-dione;bis(hexan-3-one)
CID 161435839
S-octadecyl butanethioate;trimethylstannane
CID 173446617
heptadecane-3,7,11,15-tetrone
CID 160942813
S-(pentanoylsulfanylmethyl) pentanethioate
CID 139978714
S-[2-(methylamino)-2-oxoethyl] hexanethioate
CID 11557503
hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763
decan-4-one;heptan-3-one
CID 158463149
tetracosane-3,13-dione
CID 143607999
decan-3-one;hydrochloride
CID 22446547
methane;undecane-3,9-dione
CID 158816586

Frequently Asked Questions

What is the IUPAC name of S-(2-oxobutyl) butanethioate?
The IUPAC name of S-(2-oxobutyl) butanethioate (CID 551284) is S-(2-oxobutyl) butanethioate.
What is the SMILES notation for S-(2-oxobutyl) butanethioate?
The canonical SMILES for S-(2-oxobutyl) butanethioate is CCCC(=O)SCC(=O)CC.
What is the InChIKey of S-(2-oxobutyl) butanethioate?
The InChIKey is BISOHKKLTGWDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-5-8(10)11-6-7(9)4-2/h3-6H2,1-2H3.
What are the key properties of S-(2-oxobutyl) butanethioate?
S-(2-oxobutyl) butanethioate has a molecular weight of 174.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-oxobutyl) butanethioate is sourced from PubChem (CID 551284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).