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

C8H11NO2S2 — CID 141096503

IUPACbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESCCCCOC(=O)n1ccsc1=S
InChIInChI=1S/C8H11NO2S2/c1-2-3-5-11-7(10)9-4-6-13-8(9)12/h4,6H,2-3,5H2,1H3
InChIKeyMNJKOQUYGRPSMW-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.06
Rot. Bonds3

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

butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate (PubChem CID 141096503) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
PubChem CID141096503
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Namebutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESCCCCOC(=O)n1ccsc1=S
InChIInChI=1S/C8H11NO2S2/c1-2-3-5-11-7(10)9-4-6-13-8(9)12/h4,6H,2-3,5H2,1H3
InChIKeyMNJKOQUYGRPSMW-UHFFFAOYSA-N
XLogP3.06
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.06
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

ethyl 2H-1,3-thiazole-3-carboxylate
CID 70119022
2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate
CID 141008123
but-2-ynyl 2H-1,3-thiazole-3-carboxylate
CID 141008124
Propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096501
2-Methylpropyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096506
3-Methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096507
Pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096509
ethyl 2H-1,3-thiazole-3-carboxylate;hydrochloride
CID 174466202
propan-2-yl 2H-1,3-thiazole-3-carboxylate
CID 174561352

Frequently Asked Questions

What is the IUPAC name of butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The IUPAC name of butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate (CID 141096503) is butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate.
What is the SMILES notation for butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The canonical SMILES for butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate is CCCCOC(=O)n1ccsc1=S.
What is the InChIKey of butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The InChIKey is MNJKOQUYGRPSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-2-3-5-11-7(10)9-4-6-13-8(9)12/h4,6H,2-3,5H2,1H3.
What are the key properties of butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate has a molecular weight of 217.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 141096503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).