2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol

C12H11NO2S — CID 116995483

IUPAC2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol
SMILESSCc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C12H11NO2S/c16-7-10-9-6-12-11(14-3-4-15-12)5-8(9)1-2-13-10/h1-2,5-6,16H,3-4,7H2
InChIKeyGCJORRCPOVFKNK-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.44
Rot. Bonds1

About 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol

2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol (PubChem CID 116995483) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol.

Molecular Properties

Compound Name2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol
PubChem CID116995483
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol
SMILESSCc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C12H11NO2S/c16-7-10-9-6-12-11(14-3-4-15-12)5-8(9)1-2-13-10/h1-2,5-6,16H,3-4,7H2
InChIKeyGCJORRCPOVFKNK-UHFFFAOYSA-N
XLogP2.44
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.44
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-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
CID 116995484
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
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
CID 82572007
3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide
CID 82578337
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
2-[cyclopropyl(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)amino]ethanol
CID 106541360
3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid
CID 106536832
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol?
The IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol (CID 116995483) is 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol.
What is the SMILES notation for 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol?
The canonical SMILES for 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol is SCc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol?
The InChIKey is GCJORRCPOVFKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c16-7-10-9-6-12-11(14-3-4-15-12)5-8(9)1-2-13-10/h1-2,5-6,16H,3-4,7H2.
What are the key properties of 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol?
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol has a molecular weight of 233.29 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol is sourced from PubChem (CID 116995483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).