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

C9H13NO2S2 — CID 141096507

IUPAC3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESCC(C)CCOC(=O)n1ccsc1=S
InChIInChI=1S/C9H13NO2S2/c1-7(2)3-5-12-8(11)10-4-6-14-9(10)13/h4,6-7H,3,5H2,1-2H3
InChIKeyVHFQMWICWLEESK-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.31
Rot. Bonds3

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

3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate (PubChem CID 141096507) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
PubChem CID141096507
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESCC(C)CCOC(=O)n1ccsc1=S
InChIInChI=1S/C9H13NO2S2/c1-7(2)3-5-12-8(11)10-4-6-14-9(10)13/h4,6-7H,3,5H2,1-2H3
InChIKeyVHFQMWICWLEESK-UHFFFAOYSA-N
XLogP3.31
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
Pentyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096509

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The IUPAC name of 3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate (CID 141096507) is 3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The canonical SMILES for 3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate is CC(C)CCOC(=O)n1ccsc1=S.
What is the InChIKey of 3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The InChIKey is VHFQMWICWLEESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-7(2)3-5-12-8(11)10-4-6-14-9(10)13/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate has a molecular weight of 231.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-sulfanylidene-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 141096507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).