3,4-dihydro-2H-thiochromen-4-ylazanium chloride

C9H12ClNS — CID 43829208

IUPAC3,4-dihydro-2H-thiochromen-4-ylazanium chloride
SMILES[Cl-].[NH3+]C1CCSc2ccccc21
InChIInChI=1S/C9H11NS.ClH/c10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H
InChIKeyTXPWNJPROMVYBG-UHFFFAOYSA-N
MW201.72 g/mol
LogP-1.53
Rot. Bonds

About 3,4-dihydro-2H-thiochromen-4-ylazanium chloride

3,4-dihydro-2H-thiochromen-4-ylazanium chloride (PubChem CID 43829208) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 3,4-dihydro-2H-thiochromen-4-ylazanium chloride.

Molecular Properties

Compound Name3,4-dihydro-2H-thiochromen-4-ylazanium chloride
PubChem CID43829208
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name3,4-dihydro-2H-thiochromen-4-ylazanium chloride
SMILES[Cl-].[NH3+]C1CCSc2ccccc21
InChIInChI=1S/C9H11NS.ClH/c10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H
InChIKeyTXPWNJPROMVYBG-UHFFFAOYSA-N
XLogP-1.53
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thiochromen-4-ylazanium chloride?
The IUPAC name of 3,4-dihydro-2H-thiochromen-4-ylazanium chloride (CID 43829208) is 3,4-dihydro-2H-thiochromen-4-ylazanium chloride.
What is the SMILES notation for 3,4-dihydro-2H-thiochromen-4-ylazanium chloride?
The canonical SMILES for 3,4-dihydro-2H-thiochromen-4-ylazanium chloride is [Cl-].[NH3+]C1CCSc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-thiochromen-4-ylazanium chloride?
The InChIKey is TXPWNJPROMVYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS.ClH/c10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H.
What are the key properties of 3,4-dihydro-2H-thiochromen-4-ylazanium chloride?
3,4-dihydro-2H-thiochromen-4-ylazanium chloride has a molecular weight of 201.72 g/mol, XLogP of -1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thiochromen-4-ylazanium chloride is sourced from PubChem (CID 43829208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).