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

C10H7ClN2S — CID 134330990

IUPAC4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClC1N=CNc2c1sc1ccccc21
InChIInChI=1S/C10H7ClN2S/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5,10H,(H,12,13)
InChIKeyKXQSZLHPUNMTQA-UHFFFAOYSA-N
MW222.70 g/mol
LogP3.59
Rot. Bonds

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

4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 134330990) has the molecular formula C10H7ClN2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID134330990
Molecular FormulaC10H7ClN2S
Molecular Weight222.70 g/mol
Exact Mass222.00
IUPAC Name4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClC1N=CNc2c1sc1ccccc21
InChIInChI=1S/C10H7ClN2S/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5,10H,(H,12,13)
InChIKeyKXQSZLHPUNMTQA-UHFFFAOYSA-N
XLogP3.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 53.59
H-Bond Donors ≤ 51
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 4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 134330990) is 4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine is ClC1N=CNc2c1sc1ccccc21.
What is the InChIKey of 4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KXQSZLHPUNMTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2S/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5,10H,(H,12,13).
What are the key properties of 4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 222.70 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 134330990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).