1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate

C7H12O2S3 — CID 173491072

IUPAC1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(S)C(S)S
InChIInChI=1S/C7H12O2S3/c1-3-4(2)5(8)9-6(10)7(11)12/h3,6-7,10-12H,1-2H3
InChIKeyRPGBHPBBSVGEIX-UHFFFAOYSA-N
MW224.37 g/mol
LogP1.94
Rot. Bonds3

About 1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate

1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate (PubChem CID 173491072) has the molecular formula C7H12O2S3 and a molecular weight of 224.37 g/mol. Its IUPAC name is 1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate
PubChem CID173491072
Molecular FormulaC7H12O2S3
Molecular Weight224.37 g/mol
Exact Mass224.00
IUPAC Name1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(S)C(S)S
InChIInChI=1S/C7H12O2S3/c1-3-4(2)5(8)9-6(10)7(11)12/h3,6-7,10-12H,1-2H3
InChIKeyRPGBHPBBSVGEIX-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-acetyloxyethyl (E)-2-methylbut-2-enoate
CID 87922241
1-hydroxypropyl 2-methylbut-2-enoate
CID 174401759
[(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate
CID 140987479
1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid
CID 142670732
4-hydroxypentan-2-yl 2-methylbut-2-enoate
CID 91259423
1,3-dihydroxybutyl (E)-2-methylbut-2-enoate
CID 88666656
[silyl(trimethylsilyloxy)methyl] 2-methylbut-2-enoate
CID 123793522
1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate
CID 91698187
ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate
CID 173476310
1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate
CID 57051151
dimethylsilyl 2-methylbut-2-enoate
CID 123251992
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357

Frequently Asked Questions

What is the IUPAC name of 1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate?
The IUPAC name of 1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate (CID 173491072) is 1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate.
What is the SMILES notation for 1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate?
The canonical SMILES for 1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(S)C(S)S.
What is the InChIKey of 1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate?
The InChIKey is RPGBHPBBSVGEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S3/c1-3-4(2)5(8)9-6(10)7(11)12/h3,6-7,10-12H,1-2H3.
What are the key properties of 1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate?
1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate has a molecular weight of 224.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate is sourced from PubChem (CID 173491072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).