3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol

C15H23NO3S — CID 115479467

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(C)(CO)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO3S/c1-11(2)16-15(3,9-17)10-20-12-4-5-13-14(8-12)19-7-6-18-13/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3
InChIKeyKKLUTPCDTZCSFU-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.30
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol (PubChem CID 115479467) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
PubChem CID115479467
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(C)(CO)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO3S/c1-11(2)16-15(3,9-17)10-20-12-4-5-13-14(8-12)19-7-6-18-13/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3
InChIKeyKKLUTPCDTZCSFU-UHFFFAOYSA-N
XLogP2.30
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol with MolForge

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 115480492
3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64805573
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol
CID 115479504
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 115479483
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine
CID 115478401
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
CID 115478907
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile
CID 115480092
2-(cyclopropylamino)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpropanenitrile
CID 115480086
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine
CID 115479005
3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 64807073

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol (CID 115479467) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol is CC(C)NC(C)(CO)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is KKLUTPCDTZCSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11(2)16-15(3,9-17)10-20-12-4-5-13-14(8-12)19-7-6-18-13/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 297.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 115479467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).