[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate

C9H16O4S2 — CID 58944116

IUPAC[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate
SMILESCC(C)(CCOC(=O)CS)OC(=O)CS
InChIInChI=1S/C9H16O4S2/c1-9(2,13-8(11)6-15)3-4-12-7(10)5-14/h14-15H,3-6H2,1-2H3
InChIKeyPSICLYNYOJKEMN-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.10
Rot. Bonds6

About [3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate

[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate (PubChem CID 58944116) has the molecular formula C9H16O4S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is [3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate
PubChem CID58944116
Molecular FormulaC9H16O4S2
Molecular Weight252.36 g/mol
Exact Mass252.05
IUPAC Name[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate
SMILESCC(C)(CCOC(=O)CS)OC(=O)CS
InChIInChI=1S/C9H16O4S2/c1-9(2,13-8(11)6-15)3-4-12-7(10)5-14/h14-15H,3-6H2,1-2H3
InChIKeyPSICLYNYOJKEMN-UHFFFAOYSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate
CID 59440727
(3-methyl-3-propanoyloxybutyl) hexanoate
CID 90907036
[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate
CID 58616564
4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
CID 25040
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate
CID 91117825
(3-methoxy-3-methylbutyl) 2-methoxyacetate
CID 44602909
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-sulfanylacetate
CID 125484596
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
triacontyl 2-sulfanylacetate
CID 54050148
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-sulfanylacetate;stibane
CID 173439271
2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate
CID 21397037
3-ethyloctan-3-yl 2-sulfanylacetate
CID 57294027

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate?
The IUPAC name of [3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate (CID 58944116) is [3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate.
What is the SMILES notation for [3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate?
The canonical SMILES for [3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate is CC(C)(CCOC(=O)CS)OC(=O)CS.
What is the InChIKey of [3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate?
The InChIKey is PSICLYNYOJKEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S2/c1-9(2,13-8(11)6-15)3-4-12-7(10)5-14/h14-15H,3-6H2,1-2H3.
What are the key properties of [3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate?
[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate has a molecular weight of 252.36 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate is sourced from PubChem (CID 58944116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).