ethyl 2-sulfanylidenepentanoate

C7H12O2S — CID 155729292

IUPACethyl 2-sulfanylidenepentanoate
SMILESCCCC(=S)C(=O)OCC
InChIInChI=1S/C7H12O2S/c1-3-5-6(10)7(8)9-4-2/h3-5H2,1-2H3
InChIKeyZLCHGRXXYGZJQM-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.72
Rot. Bonds4

About ethyl 2-sulfanylidenepentanoate

ethyl 2-sulfanylidenepentanoate (PubChem CID 155729292) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is ethyl 2-sulfanylidenepentanoate.

Molecular Properties

Compound Nameethyl 2-sulfanylidenepentanoate
PubChem CID155729292
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Nameethyl 2-sulfanylidenepentanoate
SMILESCCCC(=S)C(=O)OCC
InChIInChI=1S/C7H12O2S/c1-3-5-6(10)7(8)9-4-2/h3-5H2,1-2H3
InChIKeyZLCHGRXXYGZJQM-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 159370772
CID 159370772
diethyl 2-ethyl-3-propylbut-2-enedioate
CID 123725438
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
ethyl 3-amino-2-methylhex-2-enoate
CID 173097015
ethyl 2-(oxomethylidene)pentanoate
CID 141122894
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
1-O-ethyl 2-O-propyl oxalate
CID 6420312
ethyl (Z)-3-fluoro-2-propylhex-2-enoate
CID 102044202
ethyl butanoate;formic acid
CID 160963123
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
ethyl 2-oxo(213C)propanoate
CID 71309469

Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfanylidenepentanoate?
The IUPAC name of ethyl 2-sulfanylidenepentanoate (CID 155729292) is ethyl 2-sulfanylidenepentanoate.
What is the SMILES notation for ethyl 2-sulfanylidenepentanoate?
The canonical SMILES for ethyl 2-sulfanylidenepentanoate is CCCC(=S)C(=O)OCC.
What is the InChIKey of ethyl 2-sulfanylidenepentanoate?
The InChIKey is ZLCHGRXXYGZJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-5-6(10)7(8)9-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 2-sulfanylidenepentanoate?
ethyl 2-sulfanylidenepentanoate has a molecular weight of 160.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfanylidenepentanoate is sourced from PubChem (CID 155729292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).