2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate

C12H18O4S — CID 91139961

IUPAC2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate
SMILESCC=CC(C)C(=O)OSOC(=O)C(C)C=CC
InChIInChI=1S/C12H18O4S/c1-5-7-9(3)11(13)15-17-16-12(14)10(4)8-6-2/h5-10H,1-4H3
InChIKeyIGLBMVKDRRDOLJ-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.06
Rot. Bonds6

About 2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate

2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate (PubChem CID 91139961) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate.

Molecular Properties

Compound Name2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate
PubChem CID91139961
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate
SMILESCC=CC(C)C(=O)OSOC(=O)C(C)C=CC
InChIInChI=1S/C12H18O4S/c1-5-7-9(3)11(13)15-17-16-12(14)10(4)8-6-2/h5-10H,1-4H3
InChIKeyIGLBMVKDRRDOLJ-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylpent-3-enoate
CID 53428586
(E)-3-methyl-2-oxohex-4-enamide
CID 147197281
2-methylpent-3-enehydrazide
CID 172737407
butanoyl (E)-2-methylpent-3-eneperoxoate
CID 140796411
(E)-pent-3-en-2-amine
CID 13149669
[(2S)-2-amino-4-methylpentanoyl]oxysulfanyl (2S)-2-amino-4-methylpentanoate
CID 90745956
dimethyl 2-[(2S)-pent-3-en-2-yl]propanedioate
CID 71353603
(2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate
CID 87528718
propan-2-yl (Z,2S,3S)-2-hydroxy-3-methylhex-4-enoate
CID 23256461
methyl (E)-2-fluoropent-3-enoate
CID 134934364
(3E,6E)-4,5-dimethylocta-1,3,6-triene
CID 12533133
(E,2S)-2-methyl-1-phenylpent-3-en-1-one
CID 129364114

Frequently Asked Questions

What is the IUPAC name of 2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate?
The IUPAC name of 2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate (CID 91139961) is 2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate.
What is the SMILES notation for 2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate?
The canonical SMILES for 2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate is CC=CC(C)C(=O)OSOC(=O)C(C)C=CC.
What is the InChIKey of 2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate?
The InChIKey is IGLBMVKDRRDOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-5-7-9(3)11(13)15-17-16-12(14)10(4)8-6-2/h5-10H,1-4H3.
What are the key properties of 2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate?
2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate has a molecular weight of 258.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-3-enoyloxysulfanyl 2-methylpent-3-enoate is sourced from PubChem (CID 91139961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).