dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate

C11H19NO5S2 — CID 22165279

IUPACdimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate
SMILESCCOCCN(S)C(=S)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H19NO5S2/c1-4-17-6-5-12(19)10(18)8(11(14)16-3)7-9(13)15-2/h8,19H,4-7H2,1-3H3
InChIKeyBLKYOECTRMSCAJ-UHFFFAOYSA-N
MW309.41 g/mol
LogP0.85
Rot. Bonds8

About dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate

dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate (PubChem CID 22165279) has the molecular formula C11H19NO5S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate
PubChem CID22165279
Molecular FormulaC11H19NO5S2
Molecular Weight309.41 g/mol
Exact Mass309.07
IUPAC Namedimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate
SMILESCCOCCN(S)C(=S)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H19NO5S2/c1-4-17-6-5-12(19)10(18)8(11(14)16-3)7-9(13)15-2/h8,19H,4-7H2,1-3H3
InChIKeyBLKYOECTRMSCAJ-UHFFFAOYSA-N
XLogP0.85
TPSA65.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate?
The IUPAC name of dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate (CID 22165279) is dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate.
What is the SMILES notation for dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate?
The canonical SMILES for dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate is CCOCCN(S)C(=S)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate?
The InChIKey is BLKYOECTRMSCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S2/c1-4-17-6-5-12(19)10(18)8(11(14)16-3)7-9(13)15-2/h8,19H,4-7H2,1-3H3.
What are the key properties of dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate?
dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate has a molecular weight of 309.41 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate is sourced from PubChem (CID 22165279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).