4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C10H9ClN2S — CID 699515

IUPAC4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C10H9ClN2S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2
InChIKeyPRNJDUCSVXTOTN-UHFFFAOYSA-N
MW224.72 g/mol
LogP3.22
Rot. Bonds

About 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 699515) has the molecular formula C10H9ClN2S and a molecular weight of 224.72 g/mol. Its IUPAC name is 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID699515
Molecular FormulaC10H9ClN2S
Molecular Weight224.72 g/mol
Exact Mass224.02
IUPAC Name4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C10H9ClN2S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2
InChIKeyPRNJDUCSVXTOTN-UHFFFAOYSA-N
XLogP3.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.72
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 699515) is 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Clc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is PRNJDUCSVXTOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2.
What are the key properties of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 224.72 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 699515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).