(2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane

C9H17ClOSSe — CID 134923209

IUPAC(2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane
SMILESCCCCS[C@]1(C)O[C@@H](CCl)C[Se]1
InChIInChI=1S/C9H17ClOSSe/c1-3-4-5-12-9(2)11-8(6-10)7-13-9/h8H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyCZHBKDIDBKLLPV-IUCAKERBSA-N
MW287.71 g/mol
LogP2.95
Rot. Bonds5

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

(2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane (PubChem CID 134923209) has the molecular formula C9H17ClOSSe and a molecular weight of 287.71 g/mol. Its IUPAC name is (2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane.

Molecular Properties

Compound Name(2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane
PubChem CID134923209
Molecular FormulaC9H17ClOSSe
Molecular Weight287.71 g/mol
Exact Mass287.99
IUPAC Name(2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane
SMILESCCCCS[C@]1(C)O[C@@H](CCl)C[Se]1
InChIInChI=1S/C9H17ClOSSe/c1-3-4-5-12-9(2)11-8(6-10)7-13-9/h8H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyCZHBKDIDBKLLPV-IUCAKERBSA-N
XLogP2.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-5-(chloromethyl)-2-methyl-1,3-oxaselenolane?
The IUPAC name of (2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane (CID 134923209) is (2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane.
What is the SMILES notation for (2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane?
The canonical SMILES for (2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane is CCCCS[C@]1(C)O[C@@H](CCl)C[Se]1.
What is the InChIKey of (2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane?
The InChIKey is CZHBKDIDBKLLPV-IUCAKERBSA-N. The full InChI is InChI=1S/C9H17ClOSSe/c1-3-4-5-12-9(2)11-8(6-10)7-13-9/h8H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane?
(2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane has a molecular weight of 287.71 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane is sourced from PubChem (CID 134923209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).