2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole

C12H12BrNS2 — CID 116970338

IUPAC2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole
SMILESCCSc1ccc(-c2csc(CBr)n2)cc1
InChIInChI=1S/C12H12BrNS2/c1-2-15-10-5-3-9(4-6-10)11-8-16-12(7-13)14-11/h3-6,8H,2,7H2,1H3
InChIKeyIBRKSJVMWNKXDW-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.82
Rot. Bonds4

About 2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole

2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole (PubChem CID 116970338) has the molecular formula C12H12BrNS2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole
PubChem CID116970338
Molecular FormulaC12H12BrNS2
Molecular Weight314.27 g/mol
Exact Mass312.96
IUPAC Name2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole
SMILESCCSc1ccc(-c2csc(CBr)n2)cc1
InChIInChI=1S/C12H12BrNS2/c1-2-15-10-5-3-9(4-6-10)11-8-16-12(7-13)14-11/h3-6,8H,2,7H2,1H3
InChIKeyIBRKSJVMWNKXDW-UHFFFAOYSA-N
XLogP4.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]ethanol
CID 116867767
4-(4-ethylsulfanylphenyl)-2-(methoxymethyl)-1,3-thiazole
CID 116969974
2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4264597
4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-amine
CID 3762953
[2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 20983842
2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole
CID 175660209
2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole
CID 116970308
4-(4-chlorophenyl)-2-ethylsulfanyl-1,3-thiazole
CID 19194234
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole
CID 116970349
4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66144973
4-(4-chlorophenyl)-2-ethyl-1,3-thiazole
CID 2804464
[4-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]methanol
CID 116867448

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole?
The IUPAC name of 2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole (CID 116970338) is 2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole?
The canonical SMILES for 2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole is CCSc1ccc(-c2csc(CBr)n2)cc1.
What is the InChIKey of 2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole?
The InChIKey is IBRKSJVMWNKXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNS2/c1-2-15-10-5-3-9(4-6-10)11-8-16-12(7-13)14-11/h3-6,8H,2,7H2,1H3.
What are the key properties of 2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole?
2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole has a molecular weight of 314.27 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole is sourced from PubChem (CID 116970338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).