S-(4-oxopentyl) ethanethioate

C7H12O2S — CID 14815828

IUPACS-(4-oxopentyl) ethanethioate
SMILESCC(=O)CCCSC(C)=O
InChIInChI=1S/C7H12O2S/c1-6(8)4-3-5-10-7(2)9/h3-5H2,1-2H3
InChIKeyGRHUKOJWGQVQPB-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.64
Rot. Bonds4

About S-(4-oxopentyl) ethanethioate

S-(4-oxopentyl) ethanethioate (PubChem CID 14815828) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is S-(4-oxopentyl) ethanethioate.

Molecular Properties

Compound NameS-(4-oxopentyl) ethanethioate
PubChem CID14815828
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC NameS-(4-oxopentyl) ethanethioate
SMILESCC(=O)CCCSC(C)=O
InChIInChI=1S/C7H12O2S/c1-6(8)4-3-5-10-7(2)9/h3-5H2,1-2H3
InChIKeyGRHUKOJWGQVQPB-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': 'Aliphatic_long_chain', '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
1-(Methylthio)-3-pentanone
CID 522224
Dihydro-2-methyl-3(2H)-thiophenone
CID 61664
4-(Methylthio)-2-butanone
CID 61922
1-(Methylthio)-2-butanone
CID 61656
4,4'-Thiobis-2-butanone
CID 61989
Dihydro-2H-thiopyran-3(4H)-one
CID 140474
1-(Ethylthio)acetone
CID 88750
2-Butanone, 4-(ethylthio)-
CID 537509
S-Ethyl acetothioacetate
CID 538325
5-Methylthiolan-3-one
CID 526949

Frequently Asked Questions

What is the IUPAC name of S-(4-oxopentyl) ethanethioate?
The IUPAC name of S-(4-oxopentyl) ethanethioate (CID 14815828) is S-(4-oxopentyl) ethanethioate.
What is the SMILES notation for S-(4-oxopentyl) ethanethioate?
The canonical SMILES for S-(4-oxopentyl) ethanethioate is CC(=O)CCCSC(C)=O.
What is the InChIKey of S-(4-oxopentyl) ethanethioate?
The InChIKey is GRHUKOJWGQVQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(8)4-3-5-10-7(2)9/h3-5H2,1-2H3.
What are the key properties of S-(4-oxopentyl) ethanethioate?
S-(4-oxopentyl) ethanethioate 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-(4-oxopentyl) ethanethioate is sourced from PubChem (CID 14815828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).