(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol

C6H12O2 — CID 12636241

IUPAC(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol
SMILESCC(C)[C@H](O)[C@@H]1CO1
InChIInChI=1S/C6H12O2/c1-4(2)6(7)5-3-8-5/h4-7H,3H2,1-2H3/t5-,6-/m0/s1
InChIKeyCSMBEGZOYNHYDS-WDSKDSINSA-N
MW116.16 g/mol
LogP0.40
Rot. Bonds2

About (1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol

(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol (PubChem CID 12636241) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol
PubChem CID12636241
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol
SMILESCC(C)[C@H](O)[C@@H]1CO1
InChIInChI=1S/C6H12O2/c1-4(2)6(7)5-3-8-5/h4-7H,3H2,1-2H3/t5-,6-/m0/s1
InChIKeyCSMBEGZOYNHYDS-WDSKDSINSA-N
XLogP0.40
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.40
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

(1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol
CID 130928747
(1R)-1-[(2R)-oxiran-2-yl]-2-[(2S)-oxiran-2-yl]ethane-1,2-diol
CID 170000546
(1S,2R)-1-[(2S)-(2,3-13C2)oxiran-2-yl]-2-[(2R)-(2,3-13C2)oxiran-2-yl](1,2-13C2)ethane-1,2-diol
CID 169439479
1-[(2S,4S)-4-aminooxolan-2-yl]-2-methylpropan-1-ol
CID 131080750
(1S)-2,2-dimethyl-1-[(2R)-oxiran-2-yl]propan-1-ol
CID 88929556
bis[(2S)-oxiran-2-yl]methanol
CID 13025415
1-(5,5-dimethyloxolan-2-yl)-2-methylpropan-1-ol
CID 130146410
3-methyl-1-(oxiran-2-yl)butan-1-ol
CID 73110178
(2R,3S)-2-[(2R)-oxiran-2-yl]pentan-3-ol
CID 175884544
methoxy(oxiran-2-yl)methanol
CID 20559064
2-[(2R)-oxiran-2-yl]propanoic acid
CID 54126922
1-(oxiran-2-yl)ethanethiol
CID 141230840

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol?
The IUPAC name of (1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol (CID 12636241) is (1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol.
What is the SMILES notation for (1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol?
The canonical SMILES for (1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol is CC(C)[C@H](O)[C@@H]1CO1.
What is the InChIKey of (1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol?
The InChIKey is CSMBEGZOYNHYDS-WDSKDSINSA-N. The full InChI is InChI=1S/C6H12O2/c1-4(2)6(7)5-3-8-5/h4-7H,3H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol?
(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol has a molecular weight of 116.16 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol is sourced from PubChem (CID 12636241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).