2-(1-chloroethyl)-4-methyl-1,3-benzothiazole

C10H10ClNS — CID 79022387

IUPAC2-(1-chloroethyl)-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(C(C)Cl)nc12
InChIInChI=1S/C10H10ClNS/c1-6-4-3-5-8-9(6)12-10(13-8)7(2)11/h3-5,7H,1-2H3
InChIKeyCTYIICWXSDKZOU-UHFFFAOYSA-N
MW211.72 g/mol
LogP3.90
Rot. Bonds1

About 2-(1-chloroethyl)-4-methyl-1,3-benzothiazole

2-(1-chloroethyl)-4-methyl-1,3-benzothiazole (PubChem CID 79022387) has the molecular formula C10H10ClNS and a molecular weight of 211.72 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-methyl-1,3-benzothiazole
PubChem CID79022387
Molecular FormulaC10H10ClNS
Molecular Weight211.72 g/mol
Exact Mass211.02
IUPAC Name2-(1-chloroethyl)-4-methyl-1,3-benzothiazole
SMILESCc1cccc2sc(C(C)Cl)nc12
InChIInChI=1S/C10H10ClNS/c1-6-4-3-5-8-9(6)12-10(13-8)7(2)11/h3-5,7H,1-2H3
InChIKeyCTYIICWXSDKZOU-UHFFFAOYSA-N
XLogP3.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.72
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(1-chloroethyl)-4-methyl-1,3-benzothiazole?
The IUPAC name of 2-(1-chloroethyl)-4-methyl-1,3-benzothiazole (CID 79022387) is 2-(1-chloroethyl)-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-methyl-1,3-benzothiazole?
The canonical SMILES for 2-(1-chloroethyl)-4-methyl-1,3-benzothiazole is Cc1cccc2sc(C(C)Cl)nc12.
What is the InChIKey of 2-(1-chloroethyl)-4-methyl-1,3-benzothiazole?
The InChIKey is CTYIICWXSDKZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS/c1-6-4-3-5-8-9(6)12-10(13-8)7(2)11/h3-5,7H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-4-methyl-1,3-benzothiazole?
2-(1-chloroethyl)-4-methyl-1,3-benzothiazole has a molecular weight of 211.72 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 79022387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).