4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole

C11H17Cl2NS — CID 79447024

IUPAC4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole
SMILESCC(C)CC(CCl)(CCl)Cc1cscn1
InChIInChI=1S/C11H17Cl2NS/c1-9(2)3-11(6-12,7-13)4-10-5-15-8-14-10/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyQUQIDIOIPANTQB-UHFFFAOYSA-N
MW266.24 g/mol
LogP4.20
Rot. Bonds6

About 4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole

4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole (PubChem CID 79447024) has the molecular formula C11H17Cl2NS and a molecular weight of 266.24 g/mol. Its IUPAC name is 4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole
PubChem CID79447024
Molecular FormulaC11H17Cl2NS
Molecular Weight266.24 g/mol
Exact Mass265.05
IUPAC Name4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole
SMILESCC(C)CC(CCl)(CCl)Cc1cscn1
InChIInChI=1S/C11H17Cl2NS/c1-9(2)3-11(6-12,7-13)4-10-5-15-8-14-10/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyQUQIDIOIPANTQB-UHFFFAOYSA-N
XLogP4.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2,2-trichloroethyl)-1,3-thiazole
CID 90764072
4-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-thiazole
CID 79448261
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole
CID 79453419
2-methyl-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)propan-1-amine
CID 62529899
N-tert-butyl-2,3-dimethyl-2-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 83150869
3,3-dimethyl-N-(2-methylpropyl)-2-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 83139055
2-(aminomethyl)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 106488537
5-methyl-N-(1,3-thiazol-4-ylmethyl)hexan-1-amine
CID 79002634
(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol
CID 163525054
4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine
CID 79448044
2,2,4-trimethyl-1-(1,3-thiazol-4-ylmethylamino)pentan-3-ol
CID 115763821
(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 69472054

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole?
The IUPAC name of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole (CID 79447024) is 4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole.
What is the SMILES notation for 4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole?
The canonical SMILES for 4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole is CC(C)CC(CCl)(CCl)Cc1cscn1.
What is the InChIKey of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole?
The InChIKey is QUQIDIOIPANTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Cl2NS/c1-9(2)3-11(6-12,7-13)4-10-5-15-8-14-10/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole?
4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole has a molecular weight of 266.24 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(chloromethyl)-4-methylpentyl]-1,3-thiazole is sourced from PubChem (CID 79447024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).