S-ethyl pentanethioate

C7H14OS — CID 520118

IUPACS-ethyl pentanethioate
SMILESCCCCC(=O)SCC
InChIInChI=1S/C7H14OS/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
InChIKeyCGRFTVFWSJEHCI-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.46
Rot. Bonds4

About S-ethyl pentanethioate

S-ethyl pentanethioate (PubChem CID 520118) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is S-ethyl pentanethioate.

Molecular Properties

Compound NameS-ethyl pentanethioate
PubChem CID520118
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC NameS-ethyl pentanethioate
SMILESCCCCC(=O)SCC
InChIInChI=1S/C7H14OS/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
InChIKeyCGRFTVFWSJEHCI-UHFFFAOYSA-N
XLogP2.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-ethyl pentanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-methyl butanethioate
CID 62444
S-Methyl hexanethioate
CID 75515
S-Ethyl propanethioate
CID 75513
S-propyl thioacetate
CID 61295
4-(Methylthio)-2-pentanone
CID 6428938
S-Butyl ethanethioate
CID 136717
S-Propyl propanethioate
CID 75514
Hexanethioic acid S-propyl ester
CID 538678
Dihydro-5-methyl-2(3H)-thiophenone
CID 530400
tetrahydro-2H-thiopyran-2-one
CID 10953473
S-Methyl pentanethioate
CID 546060
5-(Methylsulfanyl)pentan-2-one
CID 15733859

Frequently Asked Questions

What is the IUPAC name of S-ethyl pentanethioate?
The IUPAC name of S-ethyl pentanethioate (CID 520118) is S-ethyl pentanethioate.
What is the SMILES notation for S-ethyl pentanethioate?
The canonical SMILES for S-ethyl pentanethioate is CCCCC(=O)SCC.
What is the InChIKey of S-ethyl pentanethioate?
The InChIKey is CGRFTVFWSJEHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3.
What are the key properties of S-ethyl pentanethioate?
S-ethyl pentanethioate has a molecular weight of 146.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl pentanethioate is sourced from PubChem (CID 520118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).