1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline

C15H18ClNO2S — CID 106540282

IUPAC1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(SCC(C)CCl)c2cc1OC
InChIInChI=1S/C15H18ClNO2S/c1-10(8-16)9-20-15-12-7-14(19-3)13(18-2)6-11(12)4-5-17-15/h4-7,10H,8-9H2,1-3H3
InChIKeyPXZIKGBIFNOHNU-UHFFFAOYSA-N
MW311.83 g/mol
LogP4.22
Rot. Bonds6

About 1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline

1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline (PubChem CID 106540282) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline
PubChem CID106540282
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(SCC(C)CCl)c2cc1OC
InChIInChI=1S/C15H18ClNO2S/c1-10(8-16)9-20-15-12-7-14(19-3)13(18-2)6-11(12)4-5-17-15/h4-7,10H,8-9H2,1-3H3
InChIKeyPXZIKGBIFNOHNU-UHFFFAOYSA-N
XLogP4.22
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline (CID 106540282) is 1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline is COc1cc2ccnc(SCC(C)CCl)c2cc1OC.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline?
The InChIKey is PXZIKGBIFNOHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-10(8-16)9-20-15-12-7-14(19-3)13(18-2)6-11(12)4-5-17-15/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline?
1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline has a molecular weight of 311.83 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfanyl-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 106540282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).