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

C12H17NO3S2 — CID 113220436

IUPACoxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
SMILESCc1[nH]c(=S)sc1CC(=O)OCC1CCCCO1
InChIInChI=1S/C12H17NO3S2/c1-8-10(18-12(17)13-8)6-11(14)16-7-9-4-2-3-5-15-9/h9H,2-7H2,1H3,(H,13,17)
InChIKeyVGGSDAVTTKFJGJ-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.77
Rot. Bonds4

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

oxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate (PubChem CID 113220436) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
PubChem CID113220436
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Nameoxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
SMILESCc1[nH]c(=S)sc1CC(=O)OCC1CCCCO1
InChIInChI=1S/C12H17NO3S2/c1-8-10(18-12(17)13-8)6-11(14)16-7-9-4-2-3-5-15-9/h9H,2-7H2,1H3,(H,13,17)
InChIKeyVGGSDAVTTKFJGJ-UHFFFAOYSA-N
XLogP2.77
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxolan-3-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
CID 107018670
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
N-(2-cyclopropyloxolan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 103865042
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
oxan-2-ylmethyl 4-amino-3-methoxybutanoate
CID 103158081
oxan-2-ylmethyl azepane-2-carboxylate
CID 64561712
oxan-2-ylmethyl 2-cyclohexyloxyacetate
CID 78888478
oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
CID 78885532
[(2R)-oxolan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 129404823
[(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate
CID 99642168
oxolan-2-ylmethyl piperidine-2-carboxylate
CID 61279092

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
The IUPAC name of oxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate (CID 113220436) is oxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate.
What is the SMILES notation for oxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
The canonical SMILES for oxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate is Cc1[nH]c(=S)sc1CC(=O)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
The InChIKey is VGGSDAVTTKFJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-8-10(18-12(17)13-8)6-11(14)16-7-9-4-2-3-5-15-9/h9H,2-7H2,1H3,(H,13,17).
What are the key properties of oxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate?
oxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate has a molecular weight of 287.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate is sourced from PubChem (CID 113220436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).