2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole

C11H9BrClNS2 — CID 66142768

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CSc2cccc(Br)c2)n1
InChIInChI=1S/C11H9BrClNS2/c12-8-2-1-3-10(4-8)15-7-11-14-9(5-13)6-16-11/h1-4,6H,5,7H2
InChIKeyWGVINCDZUAIPDL-UHFFFAOYSA-N
MW334.69 g/mol
LogP4.94
Rot. Bonds4

About 2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole

2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 66142768) has the molecular formula C11H9BrClNS2 and a molecular weight of 334.69 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID66142768
Molecular FormulaC11H9BrClNS2
Molecular Weight334.69 g/mol
Exact Mass332.90
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CSc2cccc(Br)c2)n1
InChIInChI=1S/C11H9BrClNS2/c12-8-2-1-3-10(4-8)15-7-11-14-9(5-13)6-16-11/h1-4,6H,5,7H2
InChIKeyWGVINCDZUAIPDL-UHFFFAOYSA-N
XLogP4.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 54.94
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

4-{[(4-Bromophenyl)sulfanyl]methyl}-2-methyl-1,3-thiazole
CID 4436164
4-(Chloromethyl)-2-[(2-fluorophenyl)sulfanylmethyl]-1,3-thiazole
CID 66052848
4-(Chloromethyl)-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole
CID 66070950
4-(Chloromethyl)-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole
CID 66073077
4-[(3-Bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole
CID 143092083
2-[(4-Bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole
CID 43152191
Thiazole, 2-[(3-bromophenyl)methyl]-4-(chloromethyl)-
CID 43560949
2-[(2-Bromophenyl)methyl]-4-(chloromethyl)-1,3-thiazole
CID 62828961
4-(Chloromethyl)-2-(phenylsulfanylmethyl)-1,3-thiazole
CID 65142284
2-[(4-Bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66055660
2-[2-[(4-Bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile
CID 66056129
2-[(2-Bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142867

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole (CID 66142768) is 2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(CSc2cccc(Br)c2)n1.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is WGVINCDZUAIPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNS2/c12-8-2-1-3-10(4-8)15-7-11-14-9(5-13)6-16-11/h1-4,6H,5,7H2.
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole?
2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 334.69 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 66142768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).