2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine

C10H3Cl3N2S — CID 146606356

IUPAC2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(Cl)c2sc3cccc(Cl)c3c2n1
InChIInChI=1S/C10H3Cl3N2S/c11-4-2-1-3-5-6(4)7-8(16-5)9(12)15-10(13)14-7/h1-3H
InChIKeyVLSZLVRYEPKJMM-UHFFFAOYSA-N
MW289.57 g/mol
LogP4.80
Rot. Bonds

About 2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine

2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146606356) has the molecular formula C10H3Cl3N2S and a molecular weight of 289.57 g/mol. Its IUPAC name is 2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146606356
Molecular FormulaC10H3Cl3N2S
Molecular Weight289.57 g/mol
Exact Mass287.91
IUPAC Name2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(Cl)c2sc3cccc(Cl)c3c2n1
InChIInChI=1S/C10H3Cl3N2S/c11-4-2-1-3-5-6(4)7-8(16-5)9(12)15-10(13)14-7/h1-3H
InChIKeyVLSZLVRYEPKJMM-UHFFFAOYSA-N
XLogP4.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine (CID 146606356) is 2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(Cl)c2sc3cccc(Cl)c3c2n1.
What is the InChIKey of 2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VLSZLVRYEPKJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl3N2S/c11-4-2-1-3-5-6(4)7-8(16-5)9(12)15-10(13)14-7/h1-3H.
What are the key properties of 2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine?
2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 289.57 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,9-trichloro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146606356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).