3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate

C14H24O4S2 — CID 11681305

IUPAC3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate
SMILESCCC(SC)S/C=C/COC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O4S2/c1-6-13(19-5)20-9-7-8-17-11(15)10-12(16)18-14(2,3)4/h7,9,13H,6,8,10H2,1-5H3/b9-7+
InChIKeyOHKKHGQRKQECNF-VQHVLOKHSA-N
MW320.48 g/mol
LogP3.61
Rot. Bonds8

About 3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate

3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate (PubChem CID 11681305) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate
PubChem CID11681305
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate
SMILESCCC(SC)S/C=C/COC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O4S2/c1-6-13(19-5)20-9-7-8-17-11(15)10-12(16)18-14(2,3)4/h7,9,13H,6,8,10H2,1-5H3/b9-7+
InChIKeyOHKKHGQRKQECNF-VQHVLOKHSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate
CID 73064917
3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate
CID 146182232
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl (E)-4-propanoyloxybut-2-enoate
CID 15402795
tert-butyl 3-oxo-4-propan-2-yloxybutanoate
CID 57444543
3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate
CID 155891863
[(E)-but-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386709
4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate
CID 174453393
azane;tert-butyl 3-cyano-5-methylhex-3-enoate
CID 173210410
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl hex-3-enoate
CID 147801366

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate (CID 11681305) is 3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate is CCC(SC)S/C=C/COC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate?
The InChIKey is OHKKHGQRKQECNF-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H24O4S2/c1-6-13(19-5)20-9-7-8-17-11(15)10-12(16)18-14(2,3)4/h7,9,13H,6,8,10H2,1-5H3/b9-7+.
What are the key properties of 3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate?
3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate has a molecular weight of 320.48 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate is sourced from PubChem (CID 11681305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).