dimethyl 2-(disulfanyl)-2-methylpropanedioate

C6H10O4S2 — CID 21141917

IUPACdimethyl 2-(disulfanyl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(SS)C(=O)OC
InChIInChI=1S/C6H10O4S2/c1-6(12-11,4(7)9-2)5(8)10-3/h11H,1-3H3
InChIKeySYYRANZEIUJJRY-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.67
Rot. Bonds3

About dimethyl 2-(disulfanyl)-2-methylpropanedioate

dimethyl 2-(disulfanyl)-2-methylpropanedioate (PubChem CID 21141917) has the molecular formula C6H10O4S2 and a molecular weight of 210.28 g/mol. Its IUPAC name is dimethyl 2-(disulfanyl)-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(disulfanyl)-2-methylpropanedioate
PubChem CID21141917
Molecular FormulaC6H10O4S2
Molecular Weight210.28 g/mol
Exact Mass210.00
IUPAC Namedimethyl 2-(disulfanyl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(SS)C(=O)OC
InChIInChI=1S/C6H10O4S2/c1-6(12-11,4(7)9-2)5(8)10-3/h11H,1-3H3
InChIKeySYYRANZEIUJJRY-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(disulfanyl)-2-methylpropanedioate?
The IUPAC name of dimethyl 2-(disulfanyl)-2-methylpropanedioate (CID 21141917) is dimethyl 2-(disulfanyl)-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-(disulfanyl)-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-(disulfanyl)-2-methylpropanedioate is COC(=O)C(C)(SS)C(=O)OC.
What is the InChIKey of dimethyl 2-(disulfanyl)-2-methylpropanedioate?
The InChIKey is SYYRANZEIUJJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S2/c1-6(12-11,4(7)9-2)5(8)10-3/h11H,1-3H3.
What are the key properties of dimethyl 2-(disulfanyl)-2-methylpropanedioate?
dimethyl 2-(disulfanyl)-2-methylpropanedioate has a molecular weight of 210.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(disulfanyl)-2-methylpropanedioate is sourced from PubChem (CID 21141917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).