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

C12H11ClN2S — CID 145349195

IUPAC4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1N=c2c(sc3ccccc23)=C(Cl)N1C
InChIInChI=1S/C12H11ClN2S/c1-7-14-10-8-5-3-4-6-9(8)16-11(10)12(13)15(7)2/h3-7H,1-2H3
InChIKeyNKOAYBSPXLJWED-UHFFFAOYSA-N
MW250.75 g/mol
LogP2.12
Rot. Bonds

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

4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 145349195) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID145349195
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1N=c2c(sc3ccccc23)=C(Cl)N1C
InChIInChI=1S/C12H11ClN2S/c1-7-14-10-8-5-3-4-6-9(8)16-11(10)12(13)15(7)2/h3-7H,1-2H3
InChIKeyNKOAYBSPXLJWED-UHFFFAOYSA-N
XLogP2.12
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine (CID 145349195) is 4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine is CC1N=c2c(sc3ccccc23)=C(Cl)N1C.
What is the InChIKey of 4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is NKOAYBSPXLJWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c1-7-14-10-8-5-3-4-6-9(8)16-11(10)12(13)15(7)2/h3-7H,1-2H3.
What are the key properties of 4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine?
4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 250.75 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,3-dimethyl-2H-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 145349195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).