(3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate

C14H21NO2S2 — CID 107018900

IUPAC(3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
SMILESCc1[nH]c(=S)sc1CC(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C14H21NO2S2/c1-8-4-9(2)6-11(5-8)17-13(16)7-12-10(3)15-14(18)19-12/h8-9,11H,4-7H2,1-3H3,(H,15,18)
InChIKeyMHTNGYBNWVGXCT-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.02
Rot. Bonds3

About (3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate

(3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate (PubChem CID 107018900) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
PubChem CID107018900
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name(3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
SMILESCc1[nH]c(=S)sc1CC(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C14H21NO2S2/c1-8-4-9(2)6-11(5-8)17-13(16)7-12-10(3)15-14(18)19-12/h8-9,11H,4-7H2,1-3H3,(H,15,18)
InChIKeyMHTNGYBNWVGXCT-UHFFFAOYSA-N
XLogP4.02
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
The IUPAC name of (3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate (CID 107018900) is (3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate is Cc1[nH]c(=S)sc1CC(=O)OC1CC(C)CC(C)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
The InChIKey is MHTNGYBNWVGXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-8-4-9(2)6-11(5-8)17-13(16)7-12-10(3)15-14(18)19-12/h8-9,11H,4-7H2,1-3H3,(H,15,18).
What are the key properties of (3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
(3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate has a molecular weight of 299.46 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate is sourced from PubChem (CID 107018900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).