1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate

C14H22O4S2 — CID 174633649

IUPAC1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate
SMILESC=C(OC(=O)C(C(=O)OC(C)C)C(C)C)C1SCCS1
InChIInChI=1S/C14H22O4S2/c1-8(2)11(12(15)17-9(3)4)13(16)18-10(5)14-19-6-7-20-14/h8-9,11,14H,5-7H2,1-4H3
InChIKeyQMJCMQHRSDXETB-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.07
Rot. Bonds6

About 1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate

1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate (PubChem CID 174633649) has the molecular formula C14H22O4S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate.

Molecular Properties

Compound Name1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate
PubChem CID174633649
Molecular FormulaC14H22O4S2
Molecular Weight318.46 g/mol
Exact Mass318.10
IUPAC Name1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate
SMILESC=C(OC(=O)C(C(=O)OC(C)C)C(C)C)C1SCCS1
InChIInChI=1S/C14H22O4S2/c1-8(2)11(12(15)17-9(3)4)13(16)18-10(5)14-19-6-7-20-14/h8-9,11,14H,5-7H2,1-4H3
InChIKeyQMJCMQHRSDXETB-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dithiolan-2-yl)-3-oxo-3-propan-2-yloxypropanoic acid
CID 156775639
dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate
CID 113360243
propan-2-yl (2R)-3-amino-2-methylbutanoate
CID 154999103
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
methyl 3-methyl-2-(3-methyl-1,4-dithiane-2-carbonyl)butanoate
CID 115388384
propan-2-yl 2-aminopropanoate
CID 11804791
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
dipropan-2-yl 2-aminopropanedioate
CID 141226348
N-propan-2-yl-1,3-dithiolane-2-carboxamide
CID 130718752
propan-2-yl cyclopropanecarboxylate
CID 550170
propan-2-yl 2,3-dimethyl-4-oxopentanoate
CID 142729919
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate?
The IUPAC name of 1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate (CID 174633649) is 1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate.
What is the SMILES notation for 1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate?
The canonical SMILES for 1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate is C=C(OC(=O)C(C(=O)OC(C)C)C(C)C)C1SCCS1.
What is the InChIKey of 1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate?
The InChIKey is QMJCMQHRSDXETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S2/c1-8(2)11(12(15)17-9(3)4)13(16)18-10(5)14-19-6-7-20-14/h8-9,11,14H,5-7H2,1-4H3.
What are the key properties of 1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate?
1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate has a molecular weight of 318.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-(1,3-dithiolan-2-yl)ethenyl] 3-O-propan-2-yl 2-propan-2-ylpropanedioate is sourced from PubChem (CID 174633649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).