[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol

C16H23NO3S — CID 115479484

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol
SMILESCNC1(CO)CCCC(Sc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H23NO3S/c1-17-16(11-18)6-2-3-13(10-16)21-12-4-5-14-15(9-12)20-8-7-19-14/h4-5,9,13,17-18H,2-3,6-8,10-11H2,1H3
InChIKeyPVOHHKCQLIVYMY-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.44
Rot. Bonds4

About [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol

[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol (PubChem CID 115479484) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol
PubChem CID115479484
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol
SMILESCNC1(CO)CCCC(Sc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H23NO3S/c1-17-16(11-18)6-2-3-13(10-16)21-12-4-5-14-15(9-12)20-8-7-19-14/h4-5,9,13,17-18H,2-3,6-8,10-11H2,1H3
InChIKeyPVOHHKCQLIVYMY-UHFFFAOYSA-N
XLogP2.44
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol with MolForge

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Related Compounds

[1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol
CID 115480497
[1-(cyclopropylamino)-3-(4-fluorophenyl)sulfanylcyclohexyl]methanol
CID 79640361
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one
CID 113221156
[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol
CID 79638793
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine
CID 115479369
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
CID 113318582
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 115479483
N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115903149
[3-cyclopropyl-1-(methylamino)cyclohexyl]methanol
CID 64623011
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 115480492
3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79634675
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine
CID 115480371

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol (CID 115479484) is [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol is CNC1(CO)CCCC(Sc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol?
The InChIKey is PVOHHKCQLIVYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-17-16(11-18)6-2-3-13(10-16)21-12-4-5-14-15(9-12)20-8-7-19-14/h4-5,9,13,17-18H,2-3,6-8,10-11H2,1H3.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol?
[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol has a molecular weight of 309.43 g/mol, XLogP of 2.44, 4 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)-1-(methylamino)cyclohexyl]methanol is sourced from PubChem (CID 115479484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).