2-iodo-[1]benzothiolo[3,2-d]pyrimidine

C10H5IN2S — CID 135291643

IUPAC2-iodo-[1]benzothiolo[3,2-d]pyrimidine
SMILESIc1ncc2sc3ccccc3c2n1
InChIInChI=1S/C10H5IN2S/c11-10-12-5-8-9(13-10)6-3-1-2-4-7(6)14-8/h1-5H
InChIKeyFYQCVFYUKOQDEG-UHFFFAOYSA-N
MW312.14 g/mol
LogP3.45
Rot. Bonds

About 2-iodo-[1]benzothiolo[3,2-d]pyrimidine

2-iodo-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 135291643) has the molecular formula C10H5IN2S and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-iodo-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-iodo-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID135291643
Molecular FormulaC10H5IN2S
Molecular Weight312.14 g/mol
Exact Mass311.92
IUPAC Name2-iodo-[1]benzothiolo[3,2-d]pyrimidine
SMILESIc1ncc2sc3ccccc3c2n1
InChIInChI=1S/C10H5IN2S/c11-10-12-5-8-9(13-10)6-3-1-2-4-7(6)14-8/h1-5H
InChIKeyFYQCVFYUKOQDEG-UHFFFAOYSA-N
XLogP3.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 168746769
2-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 69206815
[1]benzothiolo[3,2-b]pyridine
CID 174218515
2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 15441450
2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232483
ethane;2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 145072070
22-thia-25-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2,4,6,8,10,12,14,16,18,20,23-dodecaene
CID 10664524
2,3-dimethyl-[1]benzothiolo[3,2-b]pyridine
CID 172684607
2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
dibenzothiophene;methane
CID 162233710
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 122471214
[1]benzothiolo[3,2-c][1,2]thiazole
CID 14933191

Frequently Asked Questions

What is the IUPAC name of 2-iodo-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-iodo-[1]benzothiolo[3,2-d]pyrimidine (CID 135291643) is 2-iodo-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-iodo-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-iodo-[1]benzothiolo[3,2-d]pyrimidine is Ic1ncc2sc3ccccc3c2n1.
What is the InChIKey of 2-iodo-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FYQCVFYUKOQDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5IN2S/c11-10-12-5-8-9(13-10)6-3-1-2-4-7(6)14-8/h1-5H.
What are the key properties of 2-iodo-[1]benzothiolo[3,2-d]pyrimidine?
2-iodo-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 312.14 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 135291643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).