2-(methyldisulfanyl)ethyl 2-methylpropanoate

C7H14O2S2 — CID 160539499

IUPAC2-(methyldisulfanyl)ethyl 2-methylpropanoate
SMILESCSSCCOC(=O)C(C)C
InChIInChI=1S/C7H14O2S2/c1-6(2)7(8)9-4-5-11-10-3/h6H,4-5H2,1-3H3
InChIKeyQWPDWPMAUNPCRK-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.20
Rot. Bonds5

About 2-(methyldisulfanyl)ethyl 2-methylpropanoate

2-(methyldisulfanyl)ethyl 2-methylpropanoate (PubChem CID 160539499) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-(methyldisulfanyl)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(methyldisulfanyl)ethyl 2-methylpropanoate
PubChem CID160539499
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name2-(methyldisulfanyl)ethyl 2-methylpropanoate
SMILESCSSCCOC(=O)C(C)C
InChIInChI=1S/C7H14O2S2/c1-6(2)7(8)9-4-5-11-10-3/h6H,4-5H2,1-3H3
InChIKeyQWPDWPMAUNPCRK-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.20
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'}

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Related Compounds

2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate
CID 145262173
2-methylsulfanylethyl (2R)-2-hydroxypropanoate
CID 130750231
2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate
CID 166970068
3-aminopropyl 2-methylpropanoate
CID 59078098
tris[2-(2-methylpropanoyloxy)ethyl]azanium
CID 154048574
(3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one
CID 134600091
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
6-methoxyhexyl 2-methylpropanoate
CID 135199835
8-aminooctyl 2-methylpropanoate
CID 88886116
2-trimethoxysilylethyl 2-methylpropanoate
CID 59172701
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202

Frequently Asked Questions

What is the IUPAC name of 2-(methyldisulfanyl)ethyl 2-methylpropanoate?
The IUPAC name of 2-(methyldisulfanyl)ethyl 2-methylpropanoate (CID 160539499) is 2-(methyldisulfanyl)ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(methyldisulfanyl)ethyl 2-methylpropanoate?
The canonical SMILES for 2-(methyldisulfanyl)ethyl 2-methylpropanoate is CSSCCOC(=O)C(C)C.
What is the InChIKey of 2-(methyldisulfanyl)ethyl 2-methylpropanoate?
The InChIKey is QWPDWPMAUNPCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-6(2)7(8)9-4-5-11-10-3/h6H,4-5H2,1-3H3.
What are the key properties of 2-(methyldisulfanyl)ethyl 2-methylpropanoate?
2-(methyldisulfanyl)ethyl 2-methylpropanoate has a molecular weight of 194.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methyldisulfanyl)ethyl 2-methylpropanoate is sourced from PubChem (CID 160539499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).