3-methylselanylbutane-1,2-diol

C5H12O2Se — CID 176907957

IUPAC3-methylselanylbutane-1,2-diol
SMILESC[Se]C(C)C(O)CO
InChIInChI=1S/C5H12O2Se/c1-4(8-2)5(7)3-6/h4-7H,3H2,1-2H3
InChIKeyRONZRELDFAOALP-UHFFFAOYSA-N
MW183.11 g/mol
LogP-0.10
Rot. Bonds3

About 3-methylselanylbutane-1,2-diol

3-methylselanylbutane-1,2-diol (PubChem CID 176907957) has the molecular formula C5H12O2Se and a molecular weight of 183.11 g/mol. Its IUPAC name is 3-methylselanylbutane-1,2-diol.

Molecular Properties

Compound Name3-methylselanylbutane-1,2-diol
PubChem CID176907957
Molecular FormulaC5H12O2Se
Molecular Weight183.11 g/mol
Exact Mass184.00
IUPAC Name3-methylselanylbutane-1,2-diol
SMILESC[Se]C(C)C(O)CO
InChIInChI=1S/C5H12O2Se/c1-4(8-2)5(7)3-6/h4-7H,3H2,1-2H3
InChIKeyRONZRELDFAOALP-UHFFFAOYSA-N
XLogP-0.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.11
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutane-1,2-diol;propane
CID 87383548
(2R,3R)-butane-1,2,3-triol
CID 6398419
(2S,3R)-3-propan-2-ylbutane-1,2,4-triol
CID 10558771
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
3-nitrosobutane-1,2-diol
CID 163873378
(2S,3S)-3-ethyl-4-methylpentane-1,2-diol
CID 15101929
(2R,3R)-3-aminobutane-1,2-diol
CID 14325608
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817
propane-1,2-diol
CID 23506506
3,4-dimethylpentane-1,2,5-triol
CID 91805402
4-methylhexane-1,2,3,5,6-pentol
CID 157441175

Frequently Asked Questions

What is the IUPAC name of 3-methylselanylbutane-1,2-diol?
The IUPAC name of 3-methylselanylbutane-1,2-diol (CID 176907957) is 3-methylselanylbutane-1,2-diol.
What is the SMILES notation for 3-methylselanylbutane-1,2-diol?
The canonical SMILES for 3-methylselanylbutane-1,2-diol is C[Se]C(C)C(O)CO.
What is the InChIKey of 3-methylselanylbutane-1,2-diol?
The InChIKey is RONZRELDFAOALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2Se/c1-4(8-2)5(7)3-6/h4-7H,3H2,1-2H3.
What are the key properties of 3-methylselanylbutane-1,2-diol?
3-methylselanylbutane-1,2-diol has a molecular weight of 183.11 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylselanylbutane-1,2-diol is sourced from PubChem (CID 176907957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).