[1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol

C16H23NO3S — CID 115480497

IUPAC[1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol
SMILESNC1(CO)CCCC(Sc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C16H23NO3S/c17-16(11-18)6-1-3-13(10-16)21-12-4-5-14-15(9-12)20-8-2-7-19-14/h4-5,9,13,18H,1-3,6-8,10-11,17H2
InChIKeyGXEQDUJKCZBIAG-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.57
Rot. Bonds3

About [1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol

[1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol (PubChem CID 115480497) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is [1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol.

Molecular Properties

Compound Name[1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol
PubChem CID115480497
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name[1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol
SMILESNC1(CO)CCCC(Sc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C16H23NO3S/c17-16(11-18)6-1-3-13(10-16)21-12-4-5-14-15(9-12)20-8-2-7-19-14/h4-5,9,13,18H,1-3,6-8,10-11,17H2
InChIKeyGXEQDUJKCZBIAG-UHFFFAOYSA-N
XLogP2.57
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol with MolForge

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Related Compounds

[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol
CID 115479484
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one
CID 113221156
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
CID 113318582
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid
CID 80996043
2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
CID 115480496
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol
CID 116963432
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine
CID 115480371
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methanol
CID 116842464
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-amine
CID 115480381
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
CID 78961993

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol?
The IUPAC name of [1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol (CID 115480497) is [1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol.
What is the SMILES notation for [1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol?
The canonical SMILES for [1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol is NC1(CO)CCCC(Sc2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of [1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol?
The InChIKey is GXEQDUJKCZBIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c17-16(11-18)6-1-3-13(10-16)21-12-4-5-14-15(9-12)20-8-2-7-19-14/h4-5,9,13,18H,1-3,6-8,10-11,17H2.
What are the key properties of [1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol?
[1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol has a molecular weight of 309.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol is sourced from PubChem (CID 115480497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).