(2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane

C11H20OSSe — CID 134986635

IUPAC(2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane
SMILESC=C[C@]1(C)C[Se][C@](C)(SCCCC)O1
InChIInChI=1S/C11H20OSSe/c1-5-7-8-13-11(4)12-10(3,6-2)9-14-11/h6H,2,5,7-9H2,1,3-4H3/t10-,11+/m1/s1
InChIKeyZUWALNTXGGPMTL-MNOVXSKESA-N
MW279.31 g/mol
LogP3.29
Rot. Bonds5

About (2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane

(2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane (PubChem CID 134986635) has the molecular formula C11H20OSSe and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane.

Molecular Properties

Compound Name(2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane
PubChem CID134986635
Molecular FormulaC11H20OSSe
Molecular Weight279.31 g/mol
Exact Mass280.04
IUPAC Name(2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane
SMILESC=C[C@]1(C)C[Se][C@](C)(SCCCC)O1
InChIInChI=1S/C11H20OSSe/c1-5-7-8-13-11(4)12-10(3,6-2)9-14-11/h6H,2,5,7-9H2,1,3-4H3/t10-,11+/m1/s1
InChIKeyZUWALNTXGGPMTL-MNOVXSKESA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-2-butylsulfanyl-5-ethenyl-2-methyl-1,3-oxaselenolane
CID 134923148
(2S,5R)-2-butylsulfanyl-5-ethenyl-2-methyl-1,3-oxaselenolane
CID 11032770

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane?
The IUPAC name of (2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane (CID 134986635) is (2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane.
What is the SMILES notation for (2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane?
The canonical SMILES for (2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane is C=C[C@]1(C)C[Se][C@](C)(SCCCC)O1.
What is the InChIKey of (2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane?
The InChIKey is ZUWALNTXGGPMTL-MNOVXSKESA-N. The full InChI is InChI=1S/C11H20OSSe/c1-5-7-8-13-11(4)12-10(3,6-2)9-14-11/h6H,2,5,7-9H2,1,3-4H3/t10-,11+/m1/s1.
What are the key properties of (2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane?
(2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane has a molecular weight of 279.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-butylsulfanyl-5-ethenyl-2,5-dimethyl-1,3-oxaselenolane is sourced from PubChem (CID 134986635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).