2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole

C11H18ClNS — CID 71101009

IUPAC2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole
SMILESCC(CCc1cnc(Cl)s1)C(C)(C)C
InChIInChI=1S/C11H18ClNS/c1-8(11(2,3)4)5-6-9-7-13-10(12)14-9/h7-8H,5-6H2,1-4H3
InChIKeyMLNONKNMPLEZQQ-UHFFFAOYSA-N
MW231.79 g/mol
LogP4.41
Rot. Bonds3

About 2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole

2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole (PubChem CID 71101009) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is 2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole
PubChem CID71101009
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC Name2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole
SMILESCC(CCc1cnc(Cl)s1)C(C)(C)C
InChIInChI=1S/C11H18ClNS/c1-8(11(2,3)4)5-6-9-7-13-10(12)14-9/h7-8H,5-6H2,1-4H3
InChIKeyMLNONKNMPLEZQQ-UHFFFAOYSA-N
XLogP4.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole?
The IUPAC name of 2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole (CID 71101009) is 2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole?
The canonical SMILES for 2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole is CC(CCc1cnc(Cl)s1)C(C)(C)C.
What is the InChIKey of 2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole?
The InChIKey is MLNONKNMPLEZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNS/c1-8(11(2,3)4)5-6-9-7-13-10(12)14-9/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole?
2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole has a molecular weight of 231.79 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole is sourced from PubChem (CID 71101009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).