S-propyl 3-oxobutanethioate

C7H12O2S — CID 558967

IUPACS-propyl 3-oxobutanethioate
SMILESCCCSC(=O)CC(C)=O
InChIInChI=1S/C7H12O2S/c1-3-4-10-7(9)5-6(2)8/h3-5H2,1-2H3
InChIKeyQAPNPWKUMFCJPN-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.64
Rot. Bonds4

About S-propyl 3-oxobutanethioate

S-propyl 3-oxobutanethioate (PubChem CID 558967) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is S-propyl 3-oxobutanethioate.

Molecular Properties

Compound NameS-propyl 3-oxobutanethioate
PubChem CID558967
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC NameS-propyl 3-oxobutanethioate
SMILESCCCSC(=O)CC(C)=O
InChIInChI=1S/C7H12O2S/c1-3-4-10-7(9)5-6(2)8/h3-5H2,1-2H3
InChIKeyQAPNPWKUMFCJPN-UHFFFAOYSA-N
XLogP1.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.64
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

3-(Methylthio)-2-butanone
CID 103788
4-(Methylthio)-2-pentanone
CID 6428938
4-(Methylthio)-2-butanone
CID 61922
1-(Methylthio)-2-butanone
CID 61656
4,4'-Thiobis-2-butanone
CID 61989
1-(Ethylthio)acetone
CID 88750
Butanethioic acid, 3-oxo-, S-(1,1-dimethylethyl) ester
CID 140007
2-Butanone, 4-(ethylthio)-
CID 537509
S-Ethyl acetothioacetate
CID 538325
Thiotetronic acid
CID 10214383
5-(Methylsulfanyl)pentan-2-one
CID 15733859
3-(Methylthio)penta-2,4-dione
CID 539759

Frequently Asked Questions

What is the IUPAC name of S-propyl 3-oxobutanethioate?
The IUPAC name of S-propyl 3-oxobutanethioate (CID 558967) is S-propyl 3-oxobutanethioate.
What is the SMILES notation for S-propyl 3-oxobutanethioate?
The canonical SMILES for S-propyl 3-oxobutanethioate is CCCSC(=O)CC(C)=O.
What is the InChIKey of S-propyl 3-oxobutanethioate?
The InChIKey is QAPNPWKUMFCJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-4-10-7(9)5-6(2)8/h3-5H2,1-2H3.
What are the key properties of S-propyl 3-oxobutanethioate?
S-propyl 3-oxobutanethioate has a molecular weight of 160.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 3-oxobutanethioate is sourced from PubChem (CID 558967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).