(2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol

C12H18OSe — CID 101436535

IUPAC(2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol
SMILESCC(C)(C)[C@@H](CO)[Se]c1ccccc1
InChIInChI=1S/C12H18OSe/c1-12(2,3)11(9-13)14-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-/m1/s1
InChIKeyKPBOUQXRRPUSDU-LLVKDONJSA-N
MW257.23 g/mol
LogP1.84
Rot. Bonds3

About (2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol

(2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol (PubChem CID 101436535) has the molecular formula C12H18OSe and a molecular weight of 257.23 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol
PubChem CID101436535
Molecular FormulaC12H18OSe
Molecular Weight257.23 g/mol
Exact Mass258.05
IUPAC Name(2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol
SMILESCC(C)(C)[C@@H](CO)[Se]c1ccccc1
InChIInChI=1S/C12H18OSe/c1-12(2,3)11(9-13)14-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-/m1/s1
InChIKeyKPBOUQXRRPUSDU-LLVKDONJSA-N
XLogP1.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Phenylselanylpropan-2-ol
CID 11183499
Hydroxypropyl phenyl selenide
CID 10656305
2,2-Dimethyl-5-phenylpent-4-en-1-ol
CID 101963861
Npc112006
CID 21965192
4-Phenylselanylbutan-2-ol
CID 14069480
Ethanol, 2-(phenylseleno)-
CID 11030856
Toluene-n-propanol
CID 22495535
Phenylselenoethanol
CID 88417652
Ethanol ethanol ethanol-benzene
CID 90710186
4-Methyl-5-phenylpent-4-en-1-ol
CID 12277043
(E)-3-methyl-5-phenylpent-4-en-1-ol
CID 22118476
(Z)-3-methyl-5-phenylpent-4-en-1-ol
CID 70126617

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol?
The IUPAC name of (2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol (CID 101436535) is (2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol.
What is the SMILES notation for (2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol?
The canonical SMILES for (2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol is CC(C)(C)[C@@H](CO)[Se]c1ccccc1.
What is the InChIKey of (2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol?
The InChIKey is KPBOUQXRRPUSDU-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18OSe/c1-12(2,3)11(9-13)14-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol?
(2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol has a molecular weight of 257.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-phenylselanylbutan-1-ol is sourced from PubChem (CID 101436535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).