tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate

C12H16O4S — CID 116687382

IUPACtert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1ccc(C=O)o1
InChIInChI=1S/C12H16O4S/c1-12(2,3)16-11(14)8-17-7-10-5-4-9(6-13)15-10/h4-6H,7-8H2,1-3H3
InChIKeyNPPSXJLWBYMTFT-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.67
Rot. Bonds5

About tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate

tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate (PubChem CID 116687382) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate
PubChem CID116687382
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nametert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1ccc(C=O)o1
InChIInChI=1S/C12H16O4S/c1-12(2,3)16-11(14)8-17-7-10-5-4-9(6-13)15-10/h4-6H,7-8H2,1-3H3
InChIKeyNPPSXJLWBYMTFT-UHFFFAOYSA-N
XLogP2.67
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate
CID 116688056
tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate
CID 116688034
(5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen
CID 145448996
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
tert-butyl 2-[3-(5-formylfuran-2-yl)carbazol-9-yl]acetate
CID 169334623
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942948
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
tert-butyl (5-ethenylfuran-2-yl)methyl carbonate
CID 147536006
5-[(2-methylfuran-3-yl)sulfanylmethyl]furan-2-carbaldehyde
CID 107781243
tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
CID 116686926
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate (CID 116687382) is tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate is CC(C)(C)OC(=O)CSCc1ccc(C=O)o1.
What is the InChIKey of tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate?
The InChIKey is NPPSXJLWBYMTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(2,3)16-11(14)8-17-7-10-5-4-9(6-13)15-10/h4-6H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate?
tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate has a molecular weight of 256.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate is sourced from PubChem (CID 116687382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).