2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate

C20H34O6S3 — CID 159341059

IUPAC2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)CCCC.CC(C)(SC(=S)SC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H20O2.C9H14O4S3/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-8(2,5(10)11)15-7(14)16-9(3,4)6(12)13/h6,10H,3-5,7-9H2,1-2H3;1-4H3,(H,10,11)(H,12,13)
InChIKeyLGDKRTGQANSDAY-UHFFFAOYSA-N
MW466.69 g/mol
LogP5.40
Rot. Bonds11

About 2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate

2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate (PubChem CID 159341059) has the molecular formula C20H34O6S3 and a molecular weight of 466.69 g/mol. Its IUPAC name is 2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate.

Molecular Properties

Compound Name2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate
PubChem CID159341059
Molecular FormulaC20H34O6S3
Molecular Weight466.69 g/mol
Exact Mass466.15
IUPAC Name2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)CCCC.CC(C)(SC(=S)SC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H20O2.C9H14O4S3/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-8(2,5(10)11)15-7(14)16-9(3,4)6(12)13/h6,10H,3-5,7-9H2,1-2H3;1-4H3,(H,10,11)(H,12,13)
InChIKeyLGDKRTGQANSDAY-UHFFFAOYSA-N
XLogP5.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
2-butyldodecyl prop-2-enoate
CID 141303705
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
ethenyl acetate;2-ethylhexyl prop-2-enoate;prop-2-enamide
CID 6453924
2-octyldecyl prop-2-enoate
CID 71353023
ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852324
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
2-ethylhexyl but-3-enoate;prop-2-enoic acid
CID 175944263

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate?
The IUPAC name of 2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate (CID 159341059) is 2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate.
What is the SMILES notation for 2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate?
The canonical SMILES for 2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate is C=CC(=O)OCC(CC)CCCC.CC(C)(SC(=S)SC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate?
The InChIKey is LGDKRTGQANSDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C9H14O4S3/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-8(2,5(10)11)15-7(14)16-9(3,4)6(12)13/h6,10H,3-5,7-9H2,1-2H3;1-4H3,(H,10,11)(H,12,13).
What are the key properties of 2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate?
2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate has a molecular weight of 466.69 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate is sourced from PubChem (CID 159341059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).