ethyl 2,2-dimethyl-5-thiocyanatopentanoate

C10H17NO2S — CID 10798731

IUPACethyl 2,2-dimethyl-5-thiocyanatopentanoate
SMILESCCOC(=O)C(C)(C)CCCSC#N
InChIInChI=1S/C10H17NO2S/c1-4-13-9(12)10(2,3)6-5-7-14-8-11/h4-7H2,1-3H3
InChIKeyOLVUPGOPGQYWBY-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.57
Rot. Bonds6

About ethyl 2,2-dimethyl-5-thiocyanatopentanoate

ethyl 2,2-dimethyl-5-thiocyanatopentanoate (PubChem CID 10798731) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-5-thiocyanatopentanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-5-thiocyanatopentanoate
PubChem CID10798731
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Nameethyl 2,2-dimethyl-5-thiocyanatopentanoate
SMILESCCOC(=O)C(C)(C)CCCSC#N
InChIInChI=1S/C10H17NO2S/c1-4-13-9(12)10(2,3)6-5-7-14-8-11/h4-7H2,1-3H3
InChIKeyOLVUPGOPGQYWBY-UHFFFAOYSA-N
XLogP2.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.57
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-5-thiocyanatopentanoate?
The IUPAC name of ethyl 2,2-dimethyl-5-thiocyanatopentanoate (CID 10798731) is ethyl 2,2-dimethyl-5-thiocyanatopentanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-5-thiocyanatopentanoate?
The canonical SMILES for ethyl 2,2-dimethyl-5-thiocyanatopentanoate is CCOC(=O)C(C)(C)CCCSC#N.
What is the InChIKey of ethyl 2,2-dimethyl-5-thiocyanatopentanoate?
The InChIKey is OLVUPGOPGQYWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-4-13-9(12)10(2,3)6-5-7-14-8-11/h4-7H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-5-thiocyanatopentanoate?
ethyl 2,2-dimethyl-5-thiocyanatopentanoate has a molecular weight of 215.32 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-5-thiocyanatopentanoate is sourced from PubChem (CID 10798731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).