8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid

C18H18ClNO3S2 — CID 3053919

IUPAC8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1ccc2sc3c(c2c1)CNCC3c1ccccc1
InChIInChI=1S/C17H14ClNS.CH4O3S/c18-12-6-7-16-13(8-12)15-10-19-9-14(17(15)20-16)11-4-2-1-3-5-11;1-5(2,3)4/h1-8,14,19H,9-10H2;1H3,(H,2,3,4)
InChIKeyYRIGKOLHNOORPW-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.29
Rot. Bonds1

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

8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid (PubChem CID 3053919) has the molecular formula C18H18ClNO3S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is 8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid.

Molecular Properties

Compound Name8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid
PubChem CID3053919
Molecular FormulaC18H18ClNO3S2
Molecular Weight395.93 g/mol
Exact Mass395.04
IUPAC Name8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1ccc2sc3c(c2c1)CNCC3c1ccccc1
InChIInChI=1S/C17H14ClNS.CH4O3S/c18-12-6-7-16-13(8-12)15-10-19-9-14(17(15)20-16)11-4-2-1-3-5-11;1-5(2,3)4/h1-8,14,19H,9-10H2;1H3,(H,2,3,4)
InChIKeyYRIGKOLHNOORPW-UHFFFAOYSA-N
XLogP4.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid?
The IUPAC name of 8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid (CID 3053919) is 8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid.
What is the SMILES notation for 8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid?
The canonical SMILES for 8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid is CS(=O)(=O)O.Clc1ccc2sc3c(c2c1)CNCC3c1ccccc1.
What is the InChIKey of 8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid?
The InChIKey is YRIGKOLHNOORPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNS.CH4O3S/c18-12-6-7-16-13(8-12)15-10-19-9-14(17(15)20-16)11-4-2-1-3-5-11;1-5(2,3)4/h1-8,14,19H,9-10H2;1H3,(H,2,3,4).
What are the key properties of 8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid?
8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid has a molecular weight of 395.93 g/mol, XLogP of 4.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine;methanesulfonic acid is sourced from PubChem (CID 3053919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).