bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate

C12H22O5S2 — CID 20656014

IUPACbis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate
SMILESCC(S)C(C)OC(=O)CC(O)C(=O)OC(C)C(C)S
InChIInChI=1S/C12H22O5S2/c1-6(8(3)18)16-11(14)5-10(13)12(15)17-7(2)9(4)19/h6-10,13,18-19H,5H2,1-4H3
InChIKeyAQXNROJFONMUGO-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.24
Rot. Bonds7

About bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate

bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate (PubChem CID 20656014) has the molecular formula C12H22O5S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate
PubChem CID20656014
Molecular FormulaC12H22O5S2
Molecular Weight310.44 g/mol
Exact Mass310.09
IUPAC Namebis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate
SMILESCC(S)C(C)OC(=O)CC(O)C(=O)OC(C)C(C)S
InChIInChI=1S/C12H22O5S2/c1-6(8(3)18)16-11(14)5-10(13)12(15)17-7(2)9(4)19/h6-10,13,18-19H,5H2,1-4H3
InChIKeyAQXNROJFONMUGO-UHFFFAOYSA-N
XLogP1.24
TPSA72.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate?
The IUPAC name of bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate (CID 20656014) is bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate?
The canonical SMILES for bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate is CC(S)C(C)OC(=O)CC(O)C(=O)OC(C)C(C)S.
What is the InChIKey of bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate?
The InChIKey is AQXNROJFONMUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S2/c1-6(8(3)18)16-11(14)5-10(13)12(15)17-7(2)9(4)19/h6-10,13,18-19H,5H2,1-4H3.
What are the key properties of bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate?
bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate has a molecular weight of 310.44 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-sulfanylbutan-2-yl) 2-hydroxybutanedioate is sourced from PubChem (CID 20656014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).