4-(chloromethyl)-1,4-thiazine

C5H6ClNS — CID 57291166

IUPAC4-(chloromethyl)-1,4-thiazine
SMILESClCN1C=CSC=C1
InChIInChI=1S/C5H6ClNS/c6-5-7-1-3-8-4-2-7/h1-4H,5H2
InChIKeyLLPLQIAAMWGMCO-UHFFFAOYSA-N
MW147.63 g/mol
LogP2.17
Rot. Bonds1

About 4-(chloromethyl)-1,4-thiazine

4-(chloromethyl)-1,4-thiazine (PubChem CID 57291166) has the molecular formula C5H6ClNS and a molecular weight of 147.63 g/mol. Its IUPAC name is 4-(chloromethyl)-1,4-thiazine.

Molecular Properties

Compound Name4-(chloromethyl)-1,4-thiazine
PubChem CID57291166
Molecular FormulaC5H6ClNS
Molecular Weight147.63 g/mol
Exact Mass146.99
IUPAC Name4-(chloromethyl)-1,4-thiazine
SMILESClCN1C=CSC=C1
InChIInChI=1S/C5H6ClNS/c6-5-7-1-3-8-4-2-7/h1-4H,5H2
InChIKeyLLPLQIAAMWGMCO-UHFFFAOYSA-N
XLogP2.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.63
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,4-thiazine?
The IUPAC name of 4-(chloromethyl)-1,4-thiazine (CID 57291166) is 4-(chloromethyl)-1,4-thiazine.
What is the SMILES notation for 4-(chloromethyl)-1,4-thiazine?
The canonical SMILES for 4-(chloromethyl)-1,4-thiazine is ClCN1C=CSC=C1.
What is the InChIKey of 4-(chloromethyl)-1,4-thiazine?
The InChIKey is LLPLQIAAMWGMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNS/c6-5-7-1-3-8-4-2-7/h1-4H,5H2.
What are the key properties of 4-(chloromethyl)-1,4-thiazine?
4-(chloromethyl)-1,4-thiazine has a molecular weight of 147.63 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,4-thiazine is sourced from PubChem (CID 57291166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).