[5-(chloromethyl)pyrimidin-2-yl]methanethiol

C6H7ClN2S — CID 87907953

IUPAC[5-(chloromethyl)pyrimidin-2-yl]methanethiol
SMILESSCc1ncc(CCl)cn1
InChIInChI=1S/C6H7ClN2S/c7-1-5-2-8-6(4-10)9-3-5/h2-3,10H,1,4H2
InChIKeyBJIBPMRDEBIWBV-UHFFFAOYSA-N
MW174.66 g/mol
LogP1.65
Rot. Bonds2

About [5-(chloromethyl)pyrimidin-2-yl]methanethiol

[5-(chloromethyl)pyrimidin-2-yl]methanethiol (PubChem CID 87907953) has the molecular formula C6H7ClN2S and a molecular weight of 174.66 g/mol. Its IUPAC name is [5-(chloromethyl)pyrimidin-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(chloromethyl)pyrimidin-2-yl]methanethiol
PubChem CID87907953
Molecular FormulaC6H7ClN2S
Molecular Weight174.66 g/mol
Exact Mass174.00
IUPAC Name[5-(chloromethyl)pyrimidin-2-yl]methanethiol
SMILESSCc1ncc(CCl)cn1
InChIInChI=1S/C6H7ClN2S/c7-1-5-2-8-6(4-10)9-3-5/h2-3,10H,1,4H2
InChIKeyBJIBPMRDEBIWBV-UHFFFAOYSA-N
XLogP1.65
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.66
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(chloromethyl)pyrimidin-2-yl]methanethiol?
The IUPAC name of [5-(chloromethyl)pyrimidin-2-yl]methanethiol (CID 87907953) is [5-(chloromethyl)pyrimidin-2-yl]methanethiol.
What is the SMILES notation for [5-(chloromethyl)pyrimidin-2-yl]methanethiol?
The canonical SMILES for [5-(chloromethyl)pyrimidin-2-yl]methanethiol is SCc1ncc(CCl)cn1.
What is the InChIKey of [5-(chloromethyl)pyrimidin-2-yl]methanethiol?
The InChIKey is BJIBPMRDEBIWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2S/c7-1-5-2-8-6(4-10)9-3-5/h2-3,10H,1,4H2.
What are the key properties of [5-(chloromethyl)pyrimidin-2-yl]methanethiol?
[5-(chloromethyl)pyrimidin-2-yl]methanethiol has a molecular weight of 174.66 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(chloromethyl)pyrimidin-2-yl]methanethiol is sourced from PubChem (CID 87907953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).