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

C10H13NO2S2 — CID 141096508

IUPACcyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESO=C(OC1CCCCC1)n1ccsc1=S
InChIInChI=1S/C10H13NO2S2/c12-9(11-6-7-15-10(11)14)13-8-4-2-1-3-5-8/h6-8H,1-5H2
InChIKeyKVXOOZIAECGWKJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.60
Rot. Bonds1

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

cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate (PubChem CID 141096508) has the molecular formula C10H13NO2S2 and a molecular weight of 243.35 g/mol. Its IUPAC name is cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
PubChem CID141096508
Molecular FormulaC10H13NO2S2
Molecular Weight243.35 g/mol
Exact Mass243.04
IUPAC Namecyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
SMILESO=C(OC1CCCCC1)n1ccsc1=S
InChIInChI=1S/C10H13NO2S2/c12-9(11-6-7-15-10(11)14)13-8-4-2-1-3-5-8/h6-8H,1-5H2
InChIKeyKVXOOZIAECGWKJ-UHFFFAOYSA-N
XLogP3.60
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.60
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

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The IUPAC name of cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate (CID 141096508) is cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate.
What is the SMILES notation for cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The canonical SMILES for cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate is O=C(OC1CCCCC1)n1ccsc1=S.
What is the InChIKey of cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
The InChIKey is KVXOOZIAECGWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S2/c12-9(11-6-7-15-10(11)14)13-8-4-2-1-3-5-8/h6-8H,1-5H2.
What are the key properties of cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate?
cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-sulfanylidene-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 141096508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).