bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate

C14H24O4S2 — CID 168679915

IUPACbis(2-methylsulfanylbutyl) (Z)-but-2-enedioate
SMILESCCC(COC(=O)/C=C\C(=O)OCC(CC)SC)SC
InChIInChI=1S/C14H24O4S2/c1-5-11(19-3)9-17-13(15)7-8-14(16)18-10-12(6-2)20-4/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7-
InChIKeyLDCBNICYBPCJKE-FPLPWBNLSA-N
MW320.48 g/mol
LogP2.91
Rot. Bonds10

About bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate

bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate (PubChem CID 168679915) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-methylsulfanylbutyl) (Z)-but-2-enedioate
PubChem CID168679915
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Namebis(2-methylsulfanylbutyl) (Z)-but-2-enedioate
SMILESCCC(COC(=O)/C=C\C(=O)OCC(CC)SC)SC
InChIInChI=1S/C14H24O4S2/c1-5-11(19-3)9-17-13(15)7-8-14(16)18-10-12(6-2)20-4/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7-
InChIKeyLDCBNICYBPCJKE-FPLPWBNLSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate (CID 168679915) is bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate is CCC(COC(=O)/C=C\C(=O)OCC(CC)SC)SC.
What is the InChIKey of bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate?
The InChIKey is LDCBNICYBPCJKE-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H24O4S2/c1-5-11(19-3)9-17-13(15)7-8-14(16)18-10-12(6-2)20-4/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7-.
What are the key properties of bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate?
bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate has a molecular weight of 320.48 g/mol, XLogP of 2.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylsulfanylbutyl) (Z)-but-2-enedioate is sourced from PubChem (CID 168679915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).