2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol

C10H12O3S — CID 117034555

IUPAC2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol
SMILESCC(C)(O)Sc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12O3S/c1-10(2,11)14-7-3-4-8-9(5-7)13-6-12-8/h3-5,11H,6H2,1-2H3
InChIKeyFJMXYNGYWHJZDX-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.24
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol

2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol (PubChem CID 117034555) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol
PubChem CID117034555
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol
SMILESCC(C)(O)Sc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12O3S/c1-10(2,11)14-7-3-4-8-9(5-7)13-6-12-8/h3-5,11H,6H2,1-2H3
InChIKeyFJMXYNGYWHJZDX-UHFFFAOYSA-N
XLogP2.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(trifluoromethylsulfanyl)-1,3-benzodioxole
CID 117035921
3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid
CID 117033515
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
CID 107140483
N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine
CID 117032861
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
CID 82283449
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol (CID 117034555) is 2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol is CC(C)(O)Sc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol?
The InChIKey is FJMXYNGYWHJZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-10(2,11)14-7-3-4-8-9(5-7)13-6-12-8/h3-5,11H,6H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol?
2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol has a molecular weight of 212.27 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 117034555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).