bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate

C12H22O4S2 — CID 3081177

IUPACbis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate
SMILESCC(C)COC(=O)[C@@H](S)[C@@H](S)C(=O)OCC(C)C
InChIInChI=1S/C12H22O4S2/c1-7(2)5-15-11(13)9(17)10(18)12(14)16-6-8(3)4/h7-10,17-18H,5-6H2,1-4H3/t9-,10+
InChIKeyJZBJIXRVUYHAQC-AOOOYVTPSA-N
MW294.44 g/mol
LogP1.98
Rot. Bonds7

About bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate

bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate (PubChem CID 3081177) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate
PubChem CID3081177
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Namebis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate
SMILESCC(C)COC(=O)[C@@H](S)[C@@H](S)C(=O)OCC(C)C
InChIInChI=1S/C12H22O4S2/c1-7(2)5-15-11(13)9(17)10(18)12(14)16-6-8(3)4/h7-10,17-18H,5-6H2,1-4H3/t9-,10+
InChIKeyJZBJIXRVUYHAQC-AOOOYVTPSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The IUPAC name of bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate (CID 3081177) is bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate.
What is the SMILES notation for bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The canonical SMILES for bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate is CC(C)COC(=O)[C@@H](S)[C@@H](S)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The InChIKey is JZBJIXRVUYHAQC-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-7(2)5-15-11(13)9(17)10(18)12(14)16-6-8(3)4/h7-10,17-18H,5-6H2,1-4H3/t9-,10+.
What are the key properties of bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate?
bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate has a molecular weight of 294.44 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate is sourced from PubChem (CID 3081177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).