2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C10H6Cl2N2S — CID 130222584

IUPAC2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClC1=NC(Cl)C2Sc3ccccc3C2=N1
InChIInChI=1S/C10H6Cl2N2S/c11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8/h1-4,8-9H
InChIKeyYCICPWFDUSOQIZ-UHFFFAOYSA-N
MW257.15 g/mol
LogP3.12
Rot. Bonds

About 2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine

2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130222584) has the molecular formula C10H6Cl2N2S and a molecular weight of 257.15 g/mol. Its IUPAC name is 2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130222584
Molecular FormulaC10H6Cl2N2S
Molecular Weight257.15 g/mol
Exact Mass255.96
IUPAC Name2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClC1=NC(Cl)C2Sc3ccccc3C2=N1
InChIInChI=1S/C10H6Cl2N2S/c11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8/h1-4,8-9H
InChIKeyYCICPWFDUSOQIZ-UHFFFAOYSA-N
XLogP3.12
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 130222584) is 2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine is ClC1=NC(Cl)C2Sc3ccccc3C2=N1.
What is the InChIKey of 2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YCICPWFDUSOQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2S/c11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8/h1-4,8-9H.
What are the key properties of 2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 257.15 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-4,4a-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130222584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).