diethyl 2,3-bis(sulfanyl)butanedioate

C8H14O4S2 — CID 10082926

IUPACdiethyl 2,3-bis(sulfanyl)butanedioate
SMILESCCOC(=O)C(S)C(S)C(=O)OCC
InChIInChI=1S/C8H14O4S2/c1-3-11-7(9)5(13)6(14)8(10)12-4-2/h5-6,13-14H,3-4H2,1-2H3
InChIKeyLNQLOBRTOHGJIY-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.71
Rot. Bonds5

About diethyl 2,3-bis(sulfanyl)butanedioate

diethyl 2,3-bis(sulfanyl)butanedioate (PubChem CID 10082926) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is diethyl 2,3-bis(sulfanyl)butanedioate.

Molecular Properties

Compound Namediethyl 2,3-bis(sulfanyl)butanedioate
PubChem CID10082926
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Namediethyl 2,3-bis(sulfanyl)butanedioate
SMILESCCOC(=O)C(S)C(S)C(=O)OCC
InChIInChI=1S/C8H14O4S2/c1-3-11-7(9)5(13)6(14)8(10)12-4-2/h5-6,13-14H,3-4H2,1-2H3
InChIKeyLNQLOBRTOHGJIY-UHFFFAOYSA-N
XLogP0.71
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Malathion
CID 4004
Diisopentyl thiomalate
CID 106530
Diisopropyl thiomalate
CID 116011
Acetic acid, 2-mercapto-, 1,1'-(1,4-butanediyl) ester
CID 25040
1,4-Diethyl 2-sulfanylbutanedioate
CID 11458400
Dimethyl mercaptosuccinate
CID 95335
2,3-Bis(sulfanyl)propyl butanoate
CID 57544
1,4-Diethyl 2-((diethoxyphosphinothioyl)thio)butanedioate
CID 225316
Diethyl dimercaptosuccinate
CID 152225
Diisopropyl 2,3-dimercaptosuccinate
CID 3081157
(R)-Malathion
CID 12358970
Butanedioic acid, 2-mercapto-, 1,4-dibutyl ester
CID 97984

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-bis(sulfanyl)butanedioate?
The IUPAC name of diethyl 2,3-bis(sulfanyl)butanedioate (CID 10082926) is diethyl 2,3-bis(sulfanyl)butanedioate.
What is the SMILES notation for diethyl 2,3-bis(sulfanyl)butanedioate?
The canonical SMILES for diethyl 2,3-bis(sulfanyl)butanedioate is CCOC(=O)C(S)C(S)C(=O)OCC.
What is the InChIKey of diethyl 2,3-bis(sulfanyl)butanedioate?
The InChIKey is LNQLOBRTOHGJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c1-3-11-7(9)5(13)6(14)8(10)12-4-2/h5-6,13-14H,3-4H2,1-2H3.
What are the key properties of diethyl 2,3-bis(sulfanyl)butanedioate?
diethyl 2,3-bis(sulfanyl)butanedioate has a molecular weight of 238.33 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-bis(sulfanyl)butanedioate is sourced from PubChem (CID 10082926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).