2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol

C14H19NO2S — CID 116995861

IUPAC2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
SMILESCN1CCc2cc3c(cc2C1CCS)OCCO3
InChIInChI=1S/C14H19NO2S/c1-15-4-2-10-8-13-14(17-6-5-16-13)9-11(10)12(15)3-7-18/h8-9,12,18H,2-7H2,1H3
InChIKeyXKUWRYDNPKXWRE-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.31
Rot. Bonds2

About 2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol

2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol (PubChem CID 116995861) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol.

Molecular Properties

Compound Name2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
PubChem CID116995861
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
SMILESCN1CCc2cc3c(cc2C1CCS)OCCO3
InChIInChI=1S/C14H19NO2S/c1-15-4-2-10-8-13-14(17-6-5-16-13)9-11(10)12(15)3-7-18/h8-9,12,18H,2-7H2,1H3
InChIKeyXKUWRYDNPKXWRE-UHFFFAOYSA-N
XLogP2.31
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol with MolForge

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Related Compounds

6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 116995853
3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile
CID 116995868
N-methyl-1-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)methanamine
CID 116995843
6-(azetidin-3-yl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 116995851
4-[[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenol
CID 22294346
(1S)-1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 56683488
3,6,7,8,9,10-hexahydro-2H-cyclohepta[g][1,4]benzodioxin-6-ol
CID 62736373
1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone
CID 110727478
(5R)-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5H-furo[3,4-f][1,3]benzodioxol-7-one
CID 11728284
4-[(7-ethoxy-1-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]morpholine
CID 112721481
2-methyl-1-pentyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 70184835
N-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-amine
CID 62735808

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol?
The IUPAC name of 2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol (CID 116995861) is 2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol.
What is the SMILES notation for 2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol?
The canonical SMILES for 2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol is CN1CCc2cc3c(cc2C1CCS)OCCO3.
What is the InChIKey of 2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol?
The InChIKey is XKUWRYDNPKXWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-15-4-2-10-8-13-14(17-6-5-16-13)9-11(10)12(15)3-7-18/h8-9,12,18H,2-7H2,1H3.
What are the key properties of 2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol?
2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol has a molecular weight of 265.38 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol is sourced from PubChem (CID 116995861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).