methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate

C12H20O3S2 — CID 44631673

IUPACmethyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate
SMILESCOC(=O)CCCCC1SC(C)(C)SCC1=O
InChIInChI=1S/C12H20O3S2/c1-12(2)16-8-9(13)10(17-12)6-4-5-7-11(14)15-3/h10H,4-8H2,1-3H3
InChIKeyCHZVUNDDDGTBKP-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.87
Rot. Bonds5

About methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate

methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate (PubChem CID 44631673) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate
PubChem CID44631673
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Namemethyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate
SMILESCOC(=O)CCCCC1SC(C)(C)SCC1=O
InChIInChI=1S/C12H20O3S2/c1-12(2)16-8-9(13)10(17-12)6-4-5-7-11(14)15-3/h10H,4-8H2,1-3H3
InChIKeyCHZVUNDDDGTBKP-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate?
The IUPAC name of methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate (CID 44631673) is methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate.
What is the SMILES notation for methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate?
The canonical SMILES for methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate is COC(=O)CCCCC1SC(C)(C)SCC1=O.
What is the InChIKey of methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate?
The InChIKey is CHZVUNDDDGTBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-12(2)16-8-9(13)10(17-12)6-4-5-7-11(14)15-3/h10H,4-8H2,1-3H3.
What are the key properties of methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate?
methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate has a molecular weight of 276.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethyl-5-oxo-1,3-dithian-4-yl)pentanoate is sourced from PubChem (CID 44631673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).