8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine

C18H16ClNS — CID 3053917

IUPAC8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
SMILESCC1NCc2c(sc3ccc(Cl)cc23)C1c1ccccc1
InChIInChI=1S/C18H16ClNS/c1-11-17(12-5-3-2-4-6-12)18-15(10-20-11)14-9-13(19)7-8-16(14)21-18/h2-9,11,17,20H,10H2,1H3
InChIKeyCXJDSTYKURUEDT-UHFFFAOYSA-N
MW313.85 g/mol
LogP5.18
Rot. Bonds1

About 8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine

8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine (PubChem CID 3053917) has the molecular formula C18H16ClNS and a molecular weight of 313.85 g/mol. Its IUPAC name is 8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
PubChem CID3053917
Molecular FormulaC18H16ClNS
Molecular Weight313.85 g/mol
Exact Mass313.07
IUPAC Name8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
SMILESCC1NCc2c(sc3ccc(Cl)cc23)C1c1ccccc1
InChIInChI=1S/C18H16ClNS/c1-11-17(12-5-3-2-4-6-12)18-15(10-20-11)14-9-13(19)7-8-16(14)21-18/h2-9,11,17,20H,10H2,1H3
InChIKeyCXJDSTYKURUEDT-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.85
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine (CID 3053917) is 8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine is CC1NCc2c(sc3ccc(Cl)cc23)C1c1ccccc1.
What is the InChIKey of 8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is CXJDSTYKURUEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNS/c1-11-17(12-5-3-2-4-6-12)18-15(10-20-11)14-9-13(19)7-8-16(14)21-18/h2-9,11,17,20H,10H2,1H3.
What are the key properties of 8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine?
8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 313.85 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 3053917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).