(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol

C6H12O2 — CID 11789183

IUPAC(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol
SMILESC[C@H](O)[C@@H]1OC1(C)C
InChIInChI=1S/C6H12O2/c1-4(7)5-6(2,3)8-5/h4-5,7H,1-3H3/t4-,5-/m0/s1
InChIKeyYSDUPQNXIOJZPX-WHFBIAKZSA-N
MW116.16 g/mol
LogP0.54
Rot. Bonds1

About (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol

(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol (PubChem CID 11789183) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol
PubChem CID11789183
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol
SMILESC[C@H](O)[C@@H]1OC1(C)C
InChIInChI=1S/C6H12O2/c1-4(7)5-6(2,3)8-5/h4-5,7H,1-3H3/t4-,5-/m0/s1
InChIKeyYSDUPQNXIOJZPX-WHFBIAKZSA-N
XLogP0.54
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3-Methyloxiran-2-yl)methanol
CID 234485
5,5-Dimethyloxolan-3-ol
CID 34744
(3,3-Dimethyloxiran-2-yl)methanol
CID 167724
rac-((2R,3R)-3-methyloxiran-2-yl)methanol
CID 11018806
Oxiranemethanol, 3,3-dimethyl-, (R)-
CID 11094552
2-(Oxiran-2-yl)propan-2-ol
CID 11768512
1-(2-Methyloxiran-2-yl)ethan-1-ol
CID 12465658
2R,3S-Epoxy-1-butanol
CID 11147672
(2R,3S)-2,3-Epoxypentanol
CID 5324177
(2,3-Dimethyloxiranyl)methanol
CID 6420378
2-[(2S)-oxiran-2-yl]propan-2-ol
CID 11073359
Ctk0I6362
CID 11263468

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol?
The IUPAC name of (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol (CID 11789183) is (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol?
The canonical SMILES for (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol is C[C@H](O)[C@@H]1OC1(C)C.
What is the InChIKey of (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol?
The InChIKey is YSDUPQNXIOJZPX-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H12O2/c1-4(7)5-6(2,3)8-5/h4-5,7H,1-3H3/t4-,5-/m0/s1.
What are the key properties of (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol?
(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol has a molecular weight of 116.16 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]ethanol is sourced from PubChem (CID 11789183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).