butyl 2,5-dihydro-1,2-thiazole-4-carboxylate

C8H13NO2S — CID 139923011

IUPACbutyl 2,5-dihydro-1,2-thiazole-4-carboxylate
SMILESCCCCOC(=O)C1=CNSC1
InChIInChI=1S/C8H13NO2S/c1-2-3-4-11-8(10)7-5-9-12-6-7/h5,9H,2-4,6H2,1H3
InChIKeyPZPQKZWHUHLQHM-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.47
Rot. Bonds4

About butyl 2,5-dihydro-1,2-thiazole-4-carboxylate

butyl 2,5-dihydro-1,2-thiazole-4-carboxylate (PubChem CID 139923011) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is butyl 2,5-dihydro-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 2,5-dihydro-1,2-thiazole-4-carboxylate
PubChem CID139923011
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Namebutyl 2,5-dihydro-1,2-thiazole-4-carboxylate
SMILESCCCCOC(=O)C1=CNSC1
InChIInChI=1S/C8H13NO2S/c1-2-3-4-11-8(10)7-5-9-12-6-7/h5,9H,2-4,6H2,1H3
InChIKeyPZPQKZWHUHLQHM-UHFFFAOYSA-N
XLogP1.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl cyclopentene-1-carboxylate
CID 86197593
dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 153407022
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
dibutyl benzene-1,2-dicarboxylate
CID 69108201
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553

Frequently Asked Questions

What is the IUPAC name of butyl 2,5-dihydro-1,2-thiazole-4-carboxylate?
The IUPAC name of butyl 2,5-dihydro-1,2-thiazole-4-carboxylate (CID 139923011) is butyl 2,5-dihydro-1,2-thiazole-4-carboxylate.
What is the SMILES notation for butyl 2,5-dihydro-1,2-thiazole-4-carboxylate?
The canonical SMILES for butyl 2,5-dihydro-1,2-thiazole-4-carboxylate is CCCCOC(=O)C1=CNSC1.
What is the InChIKey of butyl 2,5-dihydro-1,2-thiazole-4-carboxylate?
The InChIKey is PZPQKZWHUHLQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-3-4-11-8(10)7-5-9-12-6-7/h5,9H,2-4,6H2,1H3.
What are the key properties of butyl 2,5-dihydro-1,2-thiazole-4-carboxylate?
butyl 2,5-dihydro-1,2-thiazole-4-carboxylate has a molecular weight of 187.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,5-dihydro-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 139923011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).