2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol

C12H17NO3S — CID 115480496

IUPAC2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
SMILESNC(CO)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H17NO3S/c13-9(7-14)8-17-10-2-3-11-12(6-10)16-5-1-4-15-11/h2-3,6,9,14H,1,4-5,7-8,13H2
InChIKeyFYTNPYLEJVINCX-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.26
Rot. Bonds4

About 2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol

2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol (PubChem CID 115480496) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
PubChem CID115480496
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
SMILESNC(CO)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H17NO3S/c13-9(7-14)8-17-10-2-3-11-12(6-10)16-5-1-4-15-11/h2-3,6,9,14H,1,4-5,7-8,13H2
InChIKeyFYTNPYLEJVINCX-UHFFFAOYSA-N
XLogP1.26
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine
CID 107511541
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 115479483
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
CID 78961993
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanamide
CID 115480134
7-[2-(chloromethyl)prop-2-enylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 103066331
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
CID 115480122
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylpentan-2-amine
CID 115480401
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 115480492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethyl-3-methylpentan-2-amine
CID 115480435

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol?
The IUPAC name of 2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol (CID 115480496) is 2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol?
The canonical SMILES for 2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol is NC(CO)CSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol?
The InChIKey is FYTNPYLEJVINCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-9(7-14)8-17-10-2-3-11-12(6-10)16-5-1-4-15-11/h2-3,6,9,14H,1,4-5,7-8,13H2.
What are the key properties of 2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol?
2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol has a molecular weight of 255.34 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol is sourced from PubChem (CID 115480496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).