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

C11H10Cl2N2S — CID 2402155

IUPAC4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClCc1nc(Cl)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C11H10Cl2N2S/c12-5-8-14-10(13)9-6-3-1-2-4-7(6)16-11(9)15-8/h1-5H2
InChIKeyJDLGNDFPKYNLCY-UHFFFAOYSA-N
MW273.19 g/mol
LogP3.96
Rot. Bonds1

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

4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2402155) has the molecular formula C11H10Cl2N2S and a molecular weight of 273.19 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2402155
Molecular FormulaC11H10Cl2N2S
Molecular Weight273.19 g/mol
Exact Mass271.99
IUPAC Name4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClCc1nc(Cl)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C11H10Cl2N2S/c12-5-8-14-10(13)9-6-3-1-2-4-7(6)16-11(9)15-8/h1-5H2
InChIKeyJDLGNDFPKYNLCY-UHFFFAOYSA-N
XLogP3.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2402155) is 4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is ClCc1nc(Cl)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is JDLGNDFPKYNLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2S/c12-5-8-14-10(13)9-6-3-1-2-4-7(6)16-11(9)15-8/h1-5H2.
What are the key properties of 4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 273.19 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2402155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).