S-phenylselanyl pentanethioate

C11H14OSSe — CID 14249104

IUPACS-phenylselanyl pentanethioate
SMILESCCCCC(=O)S[Se]c1ccccc1
InChIInChI=1S/C11H14OSSe/c1-2-3-9-11(12)13-14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyFSPJCECODFPKMA-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.38
Rot. Bonds5

About S-phenylselanyl pentanethioate

S-phenylselanyl pentanethioate (PubChem CID 14249104) has the molecular formula C11H14OSSe and a molecular weight of 273.26 g/mol. Its IUPAC name is S-phenylselanyl pentanethioate.

Molecular Properties

Compound NameS-phenylselanyl pentanethioate
PubChem CID14249104
Molecular FormulaC11H14OSSe
Molecular Weight273.26 g/mol
Exact Mass273.99
IUPAC NameS-phenylselanyl pentanethioate
SMILESCCCCC(=O)S[Se]c1ccccc1
InChIInChI=1S/C11H14OSSe/c1-2-3-9-11(12)13-14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyFSPJCECODFPKMA-UHFFFAOYSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chlorobenzene;pentanoyl chloride
CID 174976374
1-phenylselanyloct-1-en-4-one
CID 71338882
ethane;1-phenylpentan-1-one
CID 143728184
(2E)-2-benzylidenehexanoic acid
CID 5354388
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
(2S,3S)-3-methyl-2-phenyloctan-4-one
CID 100930567
(2Z)-2-benzylidenehexanoate
CID 21157937
Se-butyl benzenecarboselenoate
CID 10399421
(E)-1-phenyl-2-(phenylselanylmethyl)non-1-en-3-one
CID 177396673
[(E)-dec-5-en-5-yl]selanylbenzene
CID 12741495
N-hydroxy-N-phenylpentanamide
CID 13199036
pentanoate;phenylazanium
CID 139301604

Frequently Asked Questions

What is the IUPAC name of S-phenylselanyl pentanethioate?
The IUPAC name of S-phenylselanyl pentanethioate (CID 14249104) is S-phenylselanyl pentanethioate.
What is the SMILES notation for S-phenylselanyl pentanethioate?
The canonical SMILES for S-phenylselanyl pentanethioate is CCCCC(=O)S[Se]c1ccccc1.
What is the InChIKey of S-phenylselanyl pentanethioate?
The InChIKey is FSPJCECODFPKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OSSe/c1-2-3-9-11(12)13-14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of S-phenylselanyl pentanethioate?
S-phenylselanyl pentanethioate has a molecular weight of 273.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenylselanyl pentanethioate is sourced from PubChem (CID 14249104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).