ethyl 2,2-dimethyl-4-thiocyanatobutanoate

C9H15NO2S — CID 10655699

IUPACethyl 2,2-dimethyl-4-thiocyanatobutanoate
SMILESCCOC(=O)C(C)(C)CCSC#N
InChIInChI=1S/C9H15NO2S/c1-4-12-8(11)9(2,3)5-6-13-7-10/h4-6H2,1-3H3
InChIKeyWIQCKUQOTBWCSM-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.18
Rot. Bonds5

About ethyl 2,2-dimethyl-4-thiocyanatobutanoate

ethyl 2,2-dimethyl-4-thiocyanatobutanoate (PubChem CID 10655699) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-4-thiocyanatobutanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-4-thiocyanatobutanoate
PubChem CID10655699
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Nameethyl 2,2-dimethyl-4-thiocyanatobutanoate
SMILESCCOC(=O)C(C)(C)CCSC#N
InChIInChI=1S/C9H15NO2S/c1-4-12-8(11)9(2,3)5-6-13-7-10/h4-6H2,1-3H3
InChIKeyWIQCKUQOTBWCSM-UHFFFAOYSA-N
XLogP2.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.18
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-4-thiocyanatobutanoate?
The IUPAC name of ethyl 2,2-dimethyl-4-thiocyanatobutanoate (CID 10655699) is ethyl 2,2-dimethyl-4-thiocyanatobutanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-4-thiocyanatobutanoate?
The canonical SMILES for ethyl 2,2-dimethyl-4-thiocyanatobutanoate is CCOC(=O)C(C)(C)CCSC#N.
What is the InChIKey of ethyl 2,2-dimethyl-4-thiocyanatobutanoate?
The InChIKey is WIQCKUQOTBWCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-4-12-8(11)9(2,3)5-6-13-7-10/h4-6H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-4-thiocyanatobutanoate?
ethyl 2,2-dimethyl-4-thiocyanatobutanoate has a molecular weight of 201.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-4-thiocyanatobutanoate is sourced from PubChem (CID 10655699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).