2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol

C13H13NO2S — CID 116995484

IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
SMILESSCCc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C13H13NO2S/c17-6-2-11-10-8-13-12(15-4-5-16-13)7-9(10)1-3-14-11/h1,3,7-8,17H,2,4-6H2
InChIKeyCMFALAAYYMVIMM-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.48
Rot. Bonds2

About 2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol

2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol (PubChem CID 116995484) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol.

Molecular Properties

Compound Name2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
PubChem CID116995484
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
SMILESSCCc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C13H13NO2S/c17-6-2-11-10-8-13-12(15-4-5-16-13)7-9(10)1-3-14-11/h1,3,7-8,17H,2,4-6H2
InChIKeyCMFALAAYYMVIMM-UHFFFAOYSA-N
XLogP2.48
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol
CID 116995483
4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one
CID 116995488
5-propyl-[1,3]dioxolo[4,5-g]isoquinoline
CID 16638151
3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide
CID 82578337
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
CID 82572007
2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methylpropan-1-amine
CID 116995467
6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106540276
5-chloro-[1,3]dioxolo[4,5-g]isoquinoline
CID 21192459
N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106542911
2-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-N-methylpropane-1,2-diamine
CID 106543522
N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106543585
2-[cyclopropyl(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)amino]ethanol
CID 106541360

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol?
The IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol (CID 116995484) is 2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol.
What is the SMILES notation for 2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol?
The canonical SMILES for 2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol is SCCc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol?
The InChIKey is CMFALAAYYMVIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c17-6-2-11-10-8-13-12(15-4-5-16-13)7-9(10)1-3-14-11/h1,3,7-8,17H,2,4-6H2.
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol?
2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol has a molecular weight of 247.32 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol is sourced from PubChem (CID 116995484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).