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

C9H18OSSe — CID 134987898

IUPAC(2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane
SMILESCCCCS[C@]1(C)O[C@@H](C)C[Se]1
InChIInChI=1S/C9H18OSSe/c1-4-5-6-11-9(3)10-8(2)7-12-9/h8H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyILURBUCLGXQWSN-IUCAKERBSA-N
MW253.27 g/mol
LogP2.73
Rot. Bonds4

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

(2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane (PubChem CID 134987898) has the molecular formula C9H18OSSe and a molecular weight of 253.27 g/mol. Its IUPAC name is (2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane.

Molecular Properties

Compound Name(2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane
PubChem CID134987898
Molecular FormulaC9H18OSSe
Molecular Weight253.27 g/mol
Exact Mass254.02
IUPAC Name(2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane
SMILESCCCCS[C@]1(C)O[C@@H](C)C[Se]1
InChIInChI=1S/C9H18OSSe/c1-4-5-6-11-9(3)10-8(2)7-12-9/h8H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyILURBUCLGXQWSN-IUCAKERBSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.73
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane?
The IUPAC name of (2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane (CID 134987898) is (2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane.
What is the SMILES notation for (2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane?
The canonical SMILES for (2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane is CCCCS[C@]1(C)O[C@@H](C)C[Se]1.
What is the InChIKey of (2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane?
The InChIKey is ILURBUCLGXQWSN-IUCAKERBSA-N. The full InChI is InChI=1S/C9H18OSSe/c1-4-5-6-11-9(3)10-8(2)7-12-9/h8H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane?
(2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane has a molecular weight of 253.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-butylsulfanyl-2,5-dimethyl-1,3-oxaselenolane is sourced from PubChem (CID 134987898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).