diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate

C13H24O4S3 — CID 54138551

IUPACdiethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate
SMILESCCOC(=O)C(CCCS)(CC(S)CS)C(=O)OCC
InChIInChI=1S/C13H24O4S3/c1-3-16-11(14)13(6-5-7-18,8-10(20)9-19)12(15)17-4-2/h10,18-20H,3-9H2,1-2H3
InChIKeyNZLADGWBIBMDFW-UHFFFAOYSA-N
MW340.53 g/mol
LogP2.43
Rot. Bonds10

About diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate

diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate (PubChem CID 54138551) has the molecular formula C13H24O4S3 and a molecular weight of 340.53 g/mol. Its IUPAC name is diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate
PubChem CID54138551
Molecular FormulaC13H24O4S3
Molecular Weight340.53 g/mol
Exact Mass340.08
IUPAC Namediethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate
SMILESCCOC(=O)C(CCCS)(CC(S)CS)C(=O)OCC
InChIInChI=1S/C13H24O4S3/c1-3-16-11(14)13(6-5-7-18,8-10(20)9-19)12(15)17-4-2/h10,18-20H,3-9H2,1-2H3
InChIKeyNZLADGWBIBMDFW-UHFFFAOYSA-N
XLogP2.43
TPSA52.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate?
The IUPAC name of diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate (CID 54138551) is diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate?
The canonical SMILES for diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate is CCOC(=O)C(CCCS)(CC(S)CS)C(=O)OCC.
What is the InChIKey of diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate?
The InChIKey is NZLADGWBIBMDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S3/c1-3-16-11(14)13(6-5-7-18,8-10(20)9-19)12(15)17-4-2/h10,18-20H,3-9H2,1-2H3.
What are the key properties of diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate?
diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate has a molecular weight of 340.53 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate is sourced from PubChem (CID 54138551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).