1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate

C14H24O4S2 — CID 73064917

IUPAC1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate
SMILESCCC(C)SSC=CCOC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O4S2/c1-6-11(2)20-19-9-7-8-17-12(15)10-13(16)18-14(3,4)5/h7,9,11H,6,8,10H2,1-5H3
InChIKeyHPCAZZNSODRLCQ-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.95
Rot. Bonds8

About 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate

1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate (PubChem CID 73064917) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate.

Molecular Properties

Compound Name1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate
PubChem CID73064917
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate
SMILESCCC(C)SSC=CCOC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O4S2/c1-6-11(2)20-19-9-7-8-17-12(15)10-13(16)18-14(3,4)5/h7,9,11H,6,8,10H2,1-5H3
InChIKeyHPCAZZNSODRLCQ-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate
CID 155891863
3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate
CID 11681305
3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate
CID 146182232
tert-butyl 3-oxo-4-propan-2-yloxybutanoate
CID 57444543
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 (3R)-3-methylpentanoate
CID 158245009
tert-butyl [(E)-4-methylpent-2-enyl] carbonate
CID 101385228
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
[(E)-but-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386709
tert-butyl 2-(1-aminopropan-2-ylsulfanyl)acetate
CID 66244144
tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate
CID 129238436

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate?
The IUPAC name of 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate (CID 73064917) is 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate.
What is the SMILES notation for 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate?
The canonical SMILES for 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate is CCC(C)SSC=CCOC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate?
The InChIKey is HPCAZZNSODRLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S2/c1-6-11(2)20-19-9-7-8-17-12(15)10-13(16)18-14(3,4)5/h7,9,11H,6,8,10H2,1-5H3.
What are the key properties of 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate?
1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate has a molecular weight of 320.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate is sourced from PubChem (CID 73064917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).