tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate

C8H16O2S — CID 10997584

IUPACtert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate
SMILESCS(C)=CC(=O)OC(C)(C)C
InChIInChI=1S/C8H16O2S/c1-8(2,3)10-7(9)6-11(4)5/h6H,1-5H3
InChIKeyPNTGPXNINGWBRW-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.66
Rot. Bonds1

About tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate

tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate (PubChem CID 10997584) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate.

Molecular Properties

Compound Nametert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate
PubChem CID10997584
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Nametert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate
SMILESCS(C)=CC(=O)OC(C)(C)C
InChIInChI=1S/C8H16O2S/c1-8(2,3)10-7(9)6-11(4)5/h6H,1-5H3
InChIKeyPNTGPXNINGWBRW-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate?
The IUPAC name of tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate (CID 10997584) is tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate.
What is the SMILES notation for tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate?
The canonical SMILES for tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate is CS(C)=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate?
The InChIKey is PNTGPXNINGWBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-8(2,3)10-7(9)6-11(4)5/h6H,1-5H3.
What are the key properties of tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate?
tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate has a molecular weight of 176.28 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(dimethyl-λ4-sulfanylidene)acetate is sourced from PubChem (CID 10997584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).