bis(1-sulfanylethyl) hexanedioate

C10H18O4S2 — CID 20559886

IUPACbis(1-sulfanylethyl) hexanedioate
SMILESCC(S)OC(=O)CCCCC(=O)OC(C)S
InChIInChI=1S/C10H18O4S2/c1-7(15)13-9(11)5-3-4-6-10(12)14-8(2)16/h7-8,15-16H,3-6H2,1-2H3
InChIKeyRLJHIAOPIVWFOA-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.18
Rot. Bonds7

About bis(1-sulfanylethyl) hexanedioate

bis(1-sulfanylethyl) hexanedioate (PubChem CID 20559886) has the molecular formula C10H18O4S2 and a molecular weight of 266.38 g/mol. Its IUPAC name is bis(1-sulfanylethyl) hexanedioate.

Molecular Properties

Compound Namebis(1-sulfanylethyl) hexanedioate
PubChem CID20559886
Molecular FormulaC10H18O4S2
Molecular Weight266.38 g/mol
Exact Mass266.06
IUPAC Namebis(1-sulfanylethyl) hexanedioate
SMILESCC(S)OC(=O)CCCCC(=O)OC(C)S
InChIInChI=1S/C10H18O4S2/c1-7(15)13-9(11)5-3-4-6-10(12)14-8(2)16/h7-8,15-16H,3-6H2,1-2H3
InChIKeyRLJHIAOPIVWFOA-UHFFFAOYSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-sulfanylethyl) hexanedioate?
The IUPAC name of bis(1-sulfanylethyl) hexanedioate (CID 20559886) is bis(1-sulfanylethyl) hexanedioate.
What is the SMILES notation for bis(1-sulfanylethyl) hexanedioate?
The canonical SMILES for bis(1-sulfanylethyl) hexanedioate is CC(S)OC(=O)CCCCC(=O)OC(C)S.
What is the InChIKey of bis(1-sulfanylethyl) hexanedioate?
The InChIKey is RLJHIAOPIVWFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S2/c1-7(15)13-9(11)5-3-4-6-10(12)14-8(2)16/h7-8,15-16H,3-6H2,1-2H3.
What are the key properties of bis(1-sulfanylethyl) hexanedioate?
bis(1-sulfanylethyl) hexanedioate has a molecular weight of 266.38 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-sulfanylethyl) hexanedioate is sourced from PubChem (CID 20559886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).