methyl 5-thiocyanatopentanoate

C7H11NO2S — CID 137495366

IUPACmethyl 5-thiocyanatopentanoate
SMILESCOC(=O)CCCCSC#N
InChIInChI=1S/C7H11NO2S/c1-10-7(9)4-2-3-5-11-6-8/h2-5H2,1H3
InChIKeyLOPNNEYKLJJFNI-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.54
Rot. Bonds5

About methyl 5-thiocyanatopentanoate

methyl 5-thiocyanatopentanoate (PubChem CID 137495366) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is methyl 5-thiocyanatopentanoate.

Molecular Properties

Compound Namemethyl 5-thiocyanatopentanoate
PubChem CID137495366
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Namemethyl 5-thiocyanatopentanoate
SMILESCOC(=O)CCCCSC#N
InChIInChI=1S/C7H11NO2S/c1-10-7(9)4-2-3-5-11-6-8/h2-5H2,1H3
InChIKeyLOPNNEYKLJJFNI-UHFFFAOYSA-N
XLogP1.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.54
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 methyl 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

ethyl 5-thiocyanatopentanoate
CID 86008958
dimethyl tricosanedioate
CID 12632762
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
methyl 16-cyanohexadecanoate
CID 86171484
6-thiocyanatohexyl butanoate
CID 129069436
dimethyl hexanedioate;molecular hydrogen
CID 173272620
12-thiocyanatododecyl acetate
CID 129069437
sodium methyl 7-sulfenatoheptanoate
CID 142134897
9-thiocyanatononyl acetate
CID 129069422

Frequently Asked Questions

What is the IUPAC name of methyl 5-thiocyanatopentanoate?
The IUPAC name of methyl 5-thiocyanatopentanoate (CID 137495366) is methyl 5-thiocyanatopentanoate.
What is the SMILES notation for methyl 5-thiocyanatopentanoate?
The canonical SMILES for methyl 5-thiocyanatopentanoate is COC(=O)CCCCSC#N.
What is the InChIKey of methyl 5-thiocyanatopentanoate?
The InChIKey is LOPNNEYKLJJFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-10-7(9)4-2-3-5-11-6-8/h2-5H2,1H3.
What are the key properties of methyl 5-thiocyanatopentanoate?
methyl 5-thiocyanatopentanoate has a molecular weight of 173.24 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-thiocyanatopentanoate is sourced from PubChem (CID 137495366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).