2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate

C10H18O2S2 — CID 118604760

IUPAC2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate
SMILESC=CCSSCCOC(=O)C(C)(C)C
InChIInChI=1S/C10H18O2S2/c1-5-7-13-14-8-6-12-9(11)10(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyANYYDXKXXNAIHQ-UHFFFAOYSA-N
MW234.39 g/mol
LogP3.14
Rot. Bonds6

About 2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate

2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate (PubChem CID 118604760) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate
PubChem CID118604760
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate
SMILESC=CCSSCCOC(=O)C(C)(C)C
InChIInChI=1S/C10H18O2S2/c1-5-7-13-14-8-6-12-9(11)10(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyANYYDXKXXNAIHQ-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate (CID 118604760) is 2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate is C=CCSSCCOC(=O)C(C)(C)C.
What is the InChIKey of 2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate?
The InChIKey is ANYYDXKXXNAIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-5-7-13-14-8-6-12-9(11)10(2,3)4/h5H,1,6-8H2,2-4H3.
What are the key properties of 2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate?
2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate has a molecular weight of 234.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enyldisulfanyl)ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118604760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).