2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol

C10H12O3S — CID 116852715

IUPAC2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol
SMILESCc1cc2c(cc1SCCO)OCO2
InChIInChI=1S/C10H12O3S/c1-7-4-8-9(13-6-12-8)5-10(7)14-3-2-11/h4-5,11H,2-3,6H2,1H3
InChIKeyHGCBJBHYMNYIMO-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.81
Rot. Bonds3

About 2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol

2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol (PubChem CID 116852715) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol
PubChem CID116852715
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol
SMILESCc1cc2c(cc1SCCO)OCO2
InChIInChI=1S/C10H12O3S/c1-7-4-8-9(13-6-12-8)5-10(7)14-3-2-11/h4-5,11H,2-3,6H2,1H3
InChIKeyHGCBJBHYMNYIMO-UHFFFAOYSA-N
XLogP1.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]methanol
CID 115229229
4-(methylamino)-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-ol
CID 116953026
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol
CID 116861636
1-(6-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylethanamine
CID 116830345
3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
CID 115122152
3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol
CID 115134094
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile
CID 116927389

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol?
The IUPAC name of 2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol (CID 116852715) is 2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol.
What is the SMILES notation for 2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol?
The canonical SMILES for 2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol is Cc1cc2c(cc1SCCO)OCO2.
What is the InChIKey of 2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol?
The InChIKey is HGCBJBHYMNYIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-7-4-8-9(13-6-12-8)5-10(7)14-3-2-11/h4-5,11H,2-3,6H2,1H3.
What are the key properties of 2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol?
2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol has a molecular weight of 212.27 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]ethanol is sourced from PubChem (CID 116852715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).