(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol

C12H14O3 — CID 97294109

IUPAC(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
SMILESC[C@@](O)(c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C12H14O3/c1-12(13,8-2-3-8)9-4-5-10-11(6-9)15-7-14-10/h4-6,8,13H,2-3,7H2,1H3/t12-/m0/s1
InChIKeyWJYBNXLYSXQJNR-LBPRGKRZSA-N
MW206.24 g/mol
LogP2.03
Rot. Bonds2

About (1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol

(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol (PubChem CID 97294109) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
PubChem CID97294109
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
SMILESC[C@@](O)(c1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C12H14O3/c1-12(13,8-2-3-8)9-4-5-10-11(6-9)15-7-14-10/h4-6,8,13H,2-3,7H2,1H3/t12-/m0/s1
InChIKeyWJYBNXLYSXQJNR-LBPRGKRZSA-N
XLogP2.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
2-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-1-amine
CID 83837134
5-[cyclopropyl(difluoro)methyl]-1,3-benzodioxole
CID 116841652
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
CID 107140483
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
CID 154618355
2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol
CID 162733869
2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
CID 43754410
2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
CID 82283449

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol?
The IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol (CID 97294109) is (1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol is C[C@@](O)(c1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol?
The InChIKey is WJYBNXLYSXQJNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(13,8-2-3-8)9-4-5-10-11(6-9)15-7-14-10/h4-6,8,13H,2-3,7H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol?
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol has a molecular weight of 206.24 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol is sourced from PubChem (CID 97294109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).