pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate

C9H13NO2S2 — CID 141096509

IUPACpentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESCCCCCOC(=O)n1ccsc1=S
InChIInChI=1S/C9H13NO2S2/c1-2-3-4-6-12-8(11)10-5-7-14-9(10)13/h5,7H,2-4,6H2,1H3
InChIKeyLICBQBRBVHXCAR-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.45
Rot. Bonds4

About pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate

pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate (PubChem CID 141096509) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Namepentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
PubChem CID141096509
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Namepentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESCCCCCOC(=O)n1ccsc1=S
InChIInChI=1S/C9H13NO2S2/c1-2-3-4-6-12-8(11)10-5-7-14-9(10)13/h5,7H,2-4,6H2,1H3
InChIKeyLICBQBRBVHXCAR-UHFFFAOYSA-N
XLogP3.45
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

heptyl 2H-1,3-thiazole-3-carboxylate
CID 141008118
Propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096501
Butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096503
2-Methylpropyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096506
3-Methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096507
Cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096508

Frequently Asked Questions

What is the IUPAC name of pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The IUPAC name of pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate (CID 141096509) is pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate.
What is the SMILES notation for pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The canonical SMILES for pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate is CCCCCOC(=O)n1ccsc1=S.
What is the InChIKey of pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The InChIKey is LICBQBRBVHXCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-2-3-4-6-12-8(11)10-5-7-14-9(10)13/h5,7H,2-4,6H2,1H3.
What are the key properties of pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate has a molecular weight of 231.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 141096509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).