ethyl 5-thiocyanatopentanoate

C8H13NO2S — CID 86008958

IUPACethyl 5-thiocyanatopentanoate
SMILESCCOC(=O)CCCCSC#N
InChIInChI=1S/C8H13NO2S/c1-2-11-8(10)5-3-4-6-12-7-9/h2-6H2,1H3
InChIKeyJBUCVSKTZAUDFR-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.93
Rot. Bonds6

About ethyl 5-thiocyanatopentanoate

ethyl 5-thiocyanatopentanoate (PubChem CID 86008958) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is ethyl 5-thiocyanatopentanoate.

Molecular Properties

Compound Nameethyl 5-thiocyanatopentanoate
PubChem CID86008958
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Nameethyl 5-thiocyanatopentanoate
SMILESCCOC(=O)CCCCSC#N
InChIInChI=1S/C8H13NO2S/c1-2-11-8(10)5-3-4-6-12-7-9/h2-6H2,1H3
InChIKeyJBUCVSKTZAUDFR-UHFFFAOYSA-N
XLogP1.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze ethyl 5-thiocyanatopentanoate 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

methyl 5-thiocyanatopentanoate
CID 137495366
6-thiocyanatohexyl butanoate
CID 129069436
diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
ethyl 4-(2-cyanoacetyl)oxybutanoate
CID 87389703
6-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl hexanedioate
CID 155066194
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
ethyl 11-acetylsulfanylundecanoate
CID 122387380
sodium;diethyl decanedioate;hydride
CID 173076435
12-thiocyanatododecyl acetate
CID 129069437
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026

Frequently Asked Questions

What is the IUPAC name of ethyl 5-thiocyanatopentanoate?
The IUPAC name of ethyl 5-thiocyanatopentanoate (CID 86008958) is ethyl 5-thiocyanatopentanoate.
What is the SMILES notation for ethyl 5-thiocyanatopentanoate?
The canonical SMILES for ethyl 5-thiocyanatopentanoate is CCOC(=O)CCCCSC#N.
What is the InChIKey of ethyl 5-thiocyanatopentanoate?
The InChIKey is JBUCVSKTZAUDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-11-8(10)5-3-4-6-12-7-9/h2-6H2,1H3.
What are the key properties of ethyl 5-thiocyanatopentanoate?
ethyl 5-thiocyanatopentanoate has a molecular weight of 187.26 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-thiocyanatopentanoate is sourced from PubChem (CID 86008958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).