tert-butyl 2,2-bis(methylsulfanyl)acetate

C8H16O2S2 — CID 86141214

IUPACtert-butyl 2,2-bis(methylsulfanyl)acetate
SMILESCSC(SC)C(=O)OC(C)(C)C
InChIInChI=1S/C8H16O2S2/c1-8(2,3)10-6(9)7(11-4)12-5/h7H,1-5H3
InChIKeyQLWJQFNGAOWDBZ-UHFFFAOYSA-N
MW208.35 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl 2,2-bis(methylsulfanyl)acetate

tert-butyl 2,2-bis(methylsulfanyl)acetate (PubChem CID 86141214) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is tert-butyl 2,2-bis(methylsulfanyl)acetate.

Molecular Properties

Compound Nametert-butyl 2,2-bis(methylsulfanyl)acetate
PubChem CID86141214
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Nametert-butyl 2,2-bis(methylsulfanyl)acetate
SMILESCSC(SC)C(=O)OC(C)(C)C
InChIInChI=1S/C8H16O2S2/c1-8(2,3)10-6(9)7(11-4)12-5/h7H,1-5H3
InChIKeyQLWJQFNGAOWDBZ-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Carbonothioic acid, O-(1,1-dimethylethyl) S-(1-(methylthio)ethyl) ester
CID 37555
O-ethyl S-(tert-butoxycarbonyl)methyl dithiocarbonate
CID 10857462
t-Butyl 2-(dimethyl-lambda 4-sulfanylidene)acetate
CID 10997584
Tert-butyl 2-tert-butylsulfanylacetate
CID 11148405
Dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium
CID 11196174
Tert-butyl 3-methylsulfanylpropanoate
CID 21760301
Tert-butyl 2-(acetylthio)acetate
CID 86001307
Tert-butyl 1,3-dithiane-2-carboxylate
CID 86007917
(2-t-Butoxy-2-oxoethyl)(dimethyl)sulfanium bromide
CID 129755676
[2-Acetylsulfanyl-1-(acetylsulfanylmethyl)-1-methyl-ethyl] acetate
CID 474224
Tert-butyl 3-(tert-butylsulfanyl)propanoate
CID 287576
2-(1,3-Dithian-2-yl)propan-2-yl acetate
CID 10585046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-bis(methylsulfanyl)acetate?
The IUPAC name of tert-butyl 2,2-bis(methylsulfanyl)acetate (CID 86141214) is tert-butyl 2,2-bis(methylsulfanyl)acetate.
What is the SMILES notation for tert-butyl 2,2-bis(methylsulfanyl)acetate?
The canonical SMILES for tert-butyl 2,2-bis(methylsulfanyl)acetate is CSC(SC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-bis(methylsulfanyl)acetate?
The InChIKey is QLWJQFNGAOWDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-8(2,3)10-6(9)7(11-4)12-5/h7H,1-5H3.
What are the key properties of tert-butyl 2,2-bis(methylsulfanyl)acetate?
tert-butyl 2,2-bis(methylsulfanyl)acetate has a molecular weight of 208.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-bis(methylsulfanyl)acetate is sourced from PubChem (CID 86141214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).