S-butan-2-yl 3-oxobutanethioate

C8H14O2S — CID 558951

IUPACS-butan-2-yl 3-oxobutanethioate
SMILESCCC(C)SC(=O)CC(C)=O
InChIInChI=1S/C8H14O2S/c1-4-7(3)11-8(10)5-6(2)9/h7H,4-5H2,1-3H3
InChIKeyJMBSREPHERKYJJ-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.02
Rot. Bonds4

About S-butan-2-yl 3-oxobutanethioate

S-butan-2-yl 3-oxobutanethioate (PubChem CID 558951) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is S-butan-2-yl 3-oxobutanethioate.

Molecular Properties

Compound NameS-butan-2-yl 3-oxobutanethioate
PubChem CID558951
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameS-butan-2-yl 3-oxobutanethioate
SMILESCCC(C)SC(=O)CC(C)=O
InChIInChI=1S/C8H14O2S/c1-4-7(3)11-8(10)5-6(2)9/h7H,4-5H2,1-3H3
InChIKeyJMBSREPHERKYJJ-UHFFFAOYSA-N
XLogP2.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-ethyl 3-oxobutanethioate
CID 538325
4-(butan-2-yldisulfanyl)pentan-2-one
CID 162715141
(5S)-5-methylheptane-2,4-dione
CID 59270261
2-butan-2-ylsulfanylhexanoic acid
CID 20975706
di(butan-2-yloxy)alumane;pentane-2,4-dione
CID 175346513
bis(butan-2-ol);3-oxobutanoic acid
CID 87251027
Lithium pentane-2,4-dione
CID 86735745
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
pentane;pentane-2,4-dione
CID 91463121
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
5-ethylpentadecane-2,4-dione
CID 11715963

Frequently Asked Questions

What is the IUPAC name of S-butan-2-yl 3-oxobutanethioate?
The IUPAC name of S-butan-2-yl 3-oxobutanethioate (CID 558951) is S-butan-2-yl 3-oxobutanethioate.
What is the SMILES notation for S-butan-2-yl 3-oxobutanethioate?
The canonical SMILES for S-butan-2-yl 3-oxobutanethioate is CCC(C)SC(=O)CC(C)=O.
What is the InChIKey of S-butan-2-yl 3-oxobutanethioate?
The InChIKey is JMBSREPHERKYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-4-7(3)11-8(10)5-6(2)9/h7H,4-5H2,1-3H3.
What are the key properties of S-butan-2-yl 3-oxobutanethioate?
S-butan-2-yl 3-oxobutanethioate has a molecular weight of 174.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-butan-2-yl 3-oxobutanethioate is sourced from PubChem (CID 558951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).