5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine

C12H17ClN2S — CID 65144664

IUPAC5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine
SMILESClCc1cnc(CSC2CCCCC2)nc1
InChIInChI=1S/C12H17ClN2S/c13-6-10-7-14-12(15-8-10)9-16-11-4-2-1-3-5-11/h7-8,11H,1-6,9H2
InChIKeyXVAJDMFQPUSFCE-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.78
Rot. Bonds4

About 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine

5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine (PubChem CID 65144664) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine
PubChem CID65144664
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine
SMILESClCc1cnc(CSC2CCCCC2)nc1
InChIInChI=1S/C12H17ClN2S/c13-6-10-7-14-12(15-8-10)9-16-11-4-2-1-3-5-11/h7-8,11H,1-6,9H2
InChIKeyXVAJDMFQPUSFCE-UHFFFAOYSA-N
XLogP3.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.78
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 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine (CID 65144664) is 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine is ClCc1cnc(CSC2CCCCC2)nc1.
What is the InChIKey of 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine?
The InChIKey is XVAJDMFQPUSFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c13-6-10-7-14-12(15-8-10)9-16-11-4-2-1-3-5-11/h7-8,11H,1-6,9H2.
What are the key properties of 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine?
5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine has a molecular weight of 256.80 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(cyclohexylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 65144664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).