2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine

C17H15Cl2NOS — CID 67325834

IUPAC2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine
SMILESSc1cccc(Cl)c1Cl.c1ccc2c3c(oc2c1)CNCC3
InChIInChI=1S/C11H11NO.C6H4Cl2S/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;7-4-2-1-3-5(9)6(4)8/h1-4,12H,5-7H2;1-3,9H
InChIKeyWTOPKRWJZYLGKX-UHFFFAOYSA-N
MW352.29 g/mol
LogP5.36
Rot. Bonds

About 2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine

2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine (PubChem CID 67325834) has the molecular formula C17H15Cl2NOS and a molecular weight of 352.29 g/mol. Its IUPAC name is 2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine
PubChem CID67325834
Molecular FormulaC17H15Cl2NOS
Molecular Weight352.29 g/mol
Exact Mass351.03
IUPAC Name2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine
SMILESSc1cccc(Cl)c1Cl.c1ccc2c3c(oc2c1)CNCC3
InChIInChI=1S/C11H11NO.C6H4Cl2S/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;7-4-2-1-3-5(9)6(4)8/h1-4,12H,5-7H2;1-3,9H
InChIKeyWTOPKRWJZYLGKX-UHFFFAOYSA-N
XLogP5.36
TPSA25.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.29
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine (CID 67325834) is 2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine is Sc1cccc(Cl)c1Cl.c1ccc2c3c(oc2c1)CNCC3.
What is the InChIKey of 2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine?
The InChIKey is WTOPKRWJZYLGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.C6H4Cl2S/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;7-4-2-1-3-5(9)6(4)8/h1-4,12H,5-7H2;1-3,9H.
What are the key properties of 2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine?
2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine has a molecular weight of 352.29 g/mol, XLogP of 5.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichlorobenzenethiol;1,2,3,4-tetrahydro-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 67325834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).