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

C14H26O4S2 — CID 3081178

IUPACbis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate
SMILESCC(C)CCOC(=O)[C@@H](S)[C@@H](S)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O4S2/c1-9(2)5-7-17-13(15)11(19)12(20)14(16)18-8-6-10(3)4/h9-12,19-20H,5-8H2,1-4H3/t11-,12+
InChIKeyITUICHRWDPEIOY-TXEJJXNPSA-N
MW322.49 g/mol
LogP2.76
Rot. Bonds9

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

bis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate (PubChem CID 3081178) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is bis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate
PubChem CID3081178
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Namebis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate
SMILESCC(C)CCOC(=O)[C@@H](S)[C@@H](S)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O4S2/c1-9(2)5-7-17-13(15)11(19)12(20)14(16)18-8-6-10(3)4/h9-12,19-20H,5-8H2,1-4H3/t11-,12+
InChIKeyITUICHRWDPEIOY-TXEJJXNPSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 52.76
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(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The IUPAC name of bis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate (CID 3081178) is bis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate.
What is the SMILES notation for bis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The canonical SMILES for bis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate is CC(C)CCOC(=O)[C@@H](S)[C@@H](S)C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The InChIKey is ITUICHRWDPEIOY-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H26O4S2/c1-9(2)5-7-17-13(15)11(19)12(20)14(16)18-8-6-10(3)4/h9-12,19-20H,5-8H2,1-4H3/t11-,12+.
What are the key properties of bis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate?
bis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate has a molecular weight of 322.49 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) (2S,3R)-2,3-bis(sulfanyl)butanedioate is sourced from PubChem (CID 3081178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).