3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol

C13H18O3S — CID 66105777

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol
SMILESCC(CO)CSCC1COc2ccccc2O1
InChIInChI=1S/C13H18O3S/c1-10(6-14)8-17-9-11-7-15-12-4-2-3-5-13(12)16-11/h2-5,10-11,14H,6-9H2,1H3
InChIKeyQLYFXBFYQDAWEC-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.19
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol (PubChem CID 66105777) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol
PubChem CID66105777
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol
SMILESCC(CO)CSCC1COc2ccccc2O1
InChIInChI=1S/C13H18O3S/c1-10(6-14)8-17-9-11-7-15-12-4-2-3-5-13(12)16-11/h2-5,10-11,14H,6-9H2,1H3
InChIKeyQLYFXBFYQDAWEC-UHFFFAOYSA-N
XLogP2.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol
CID 79683293
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid
CID 43237423
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
CID 66136945
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine
CID 66288234
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate
CID 77061065
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate
CID 3037937
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol (CID 66105777) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol is CC(CO)CSCC1COc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol?
The InChIKey is QLYFXBFYQDAWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(6-14)8-17-9-11-7-15-12-4-2-3-5-13(12)16-11/h2-5,10-11,14H,6-9H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol has a molecular weight of 254.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol is sourced from PubChem (CID 66105777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).