5-thiocyanatopentyl butanoate

C10H17NO2S — CID 129069525

IUPAC5-thiocyanatopentyl butanoate
SMILESCCCC(=O)OCCCCCSC#N
InChIInChI=1S/C10H17NO2S/c1-2-6-10(12)13-7-4-3-5-8-14-9-11/h2-8H2,1H3
InChIKeyMNOIQHRKHHXGPR-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.71
Rot. Bonds8

About 5-thiocyanatopentyl butanoate

5-thiocyanatopentyl butanoate (PubChem CID 129069525) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 5-thiocyanatopentyl butanoate.

Molecular Properties

Compound Name5-thiocyanatopentyl butanoate
PubChem CID129069525
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name5-thiocyanatopentyl butanoate
SMILESCCCC(=O)OCCCCCSC#N
InChIInChI=1S/C10H17NO2S/c1-2-6-10(12)13-7-4-3-5-8-14-9-11/h2-8H2,1H3
InChIKeyMNOIQHRKHHXGPR-UHFFFAOYSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.71
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 5-thiocyanatopentyl butanoate?
The IUPAC name of 5-thiocyanatopentyl butanoate (CID 129069525) is 5-thiocyanatopentyl butanoate.
What is the SMILES notation for 5-thiocyanatopentyl butanoate?
The canonical SMILES for 5-thiocyanatopentyl butanoate is CCCC(=O)OCCCCCSC#N.
What is the InChIKey of 5-thiocyanatopentyl butanoate?
The InChIKey is MNOIQHRKHHXGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-2-6-10(12)13-7-4-3-5-8-14-9-11/h2-8H2,1H3.
What are the key properties of 5-thiocyanatopentyl butanoate?
5-thiocyanatopentyl butanoate has a molecular weight of 215.32 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiocyanatopentyl butanoate is sourced from PubChem (CID 129069525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).