6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline

C15H16ClNO2S — CID 106540276

IUPAC6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESCC(CCl)CSc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H16ClNO2S/c1-10(8-16)9-20-15-12-7-14-13(18-4-5-19-14)6-11(12)2-3-17-15/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyOBFOTDUCPSJIHP-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.97
Rot. Bonds4

About 6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline

6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 106540276) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID106540276
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
SMILESCC(CCl)CSc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H16ClNO2S/c1-10(8-16)9-20-15-12-7-14-13(18-4-5-19-14)6-11(12)2-3-17-15/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyOBFOTDUCPSJIHP-UHFFFAOYSA-N
XLogP3.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid
CID 106536832
N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106542823
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol
CID 116995483
2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
CID 116995484
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid
CID 106536865
N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106539941
2-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-N-methylpropane-1,2-diamine
CID 106543522
N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538917
N-pentan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106537238
1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine
CID 106540632
4-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)pentane-2,4-diamine
CID 106543511
4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one
CID 116995488

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of 6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline (CID 106540276) is 6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for 6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for 6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline is CC(CCl)CSc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of 6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is OBFOTDUCPSJIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-10(8-16)9-20-15-12-7-14-13(18-4-5-19-14)6-11(12)2-3-17-15/h2-3,6-7,10H,4-5,8-9H2,1H3.
What are the key properties of 6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline?
6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 309.82 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 106540276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).