dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate

C11H18O4S2 — CID 71343566

IUPACdimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1(C)SCCCS1)C(=O)OC
InChIInChI=1S/C11H18O4S2/c1-11(16-5-4-6-17-11)7-8(9(12)14-2)10(13)15-3/h8H,4-7H2,1-3H3
InChIKeyLHIITRZBYYHSNR-UHFFFAOYSA-N
MW278.39 g/mol
LogP1.92
Rot. Bonds4

About dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate

dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate (PubChem CID 71343566) has the molecular formula C11H18O4S2 and a molecular weight of 278.39 g/mol. Its IUPAC name is dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate
PubChem CID71343566
Molecular FormulaC11H18O4S2
Molecular Weight278.39 g/mol
Exact Mass278.06
IUPAC Namedimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1(C)SCCCS1)C(=O)OC
InChIInChI=1S/C11H18O4S2/c1-11(16-5-4-6-17-11)7-8(9(12)14-2)10(13)15-3/h8H,4-7H2,1-3H3
InChIKeyLHIITRZBYYHSNR-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate (CID 71343566) is dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate is COC(=O)C(CC1(C)SCCCS1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate?
The InChIKey is LHIITRZBYYHSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S2/c1-11(16-5-4-6-17-11)7-8(9(12)14-2)10(13)15-3/h8H,4-7H2,1-3H3.
What are the key properties of dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate?
dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate has a molecular weight of 278.39 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate is sourced from PubChem (CID 71343566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).