2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane

C8H16OS3 — CID 11138782

IUPAC2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane
SMILESCCC(C)SSC/C=C/S(C)=O
InChIInChI=1S/C8H16OS3/c1-4-8(2)11-10-6-5-7-12(3)9/h5,7-8H,4,6H2,1-3H3/b7-5+
InChIKeyMRLXFQWCSNFUCF-FNORWQNLSA-N
MW224.42 g/mol
LogP3.06
Rot. Bonds6

About 2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane

2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane (PubChem CID 11138782) has the molecular formula C8H16OS3 and a molecular weight of 224.42 g/mol. Its IUPAC name is 2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane.

Molecular Properties

Compound Name2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane
PubChem CID11138782
Molecular FormulaC8H16OS3
Molecular Weight224.42 g/mol
Exact Mass224.04
IUPAC Name2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane
SMILESCCC(C)SSC/C=C/S(C)=O
InChIInChI=1S/C8H16OS3/c1-4-8(2)11-10-6-5-7-12(3)9/h5,7-8H,4,6H2,1-3H3/b7-5+
InChIKeyMRLXFQWCSNFUCF-FNORWQNLSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane?
The IUPAC name of 2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane (CID 11138782) is 2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane.
What is the SMILES notation for 2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane?
The canonical SMILES for 2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane is CCC(C)SSC/C=C/S(C)=O.
What is the InChIKey of 2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane?
The InChIKey is MRLXFQWCSNFUCF-FNORWQNLSA-N. The full InChI is InChI=1S/C8H16OS3/c1-4-8(2)11-10-6-5-7-12(3)9/h5,7-8H,4,6H2,1-3H3/b7-5+.
What are the key properties of 2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane?
2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane has a molecular weight of 224.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane is sourced from PubChem (CID 11138782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).