2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole

C9H14ClNS2 — CID 66106004

IUPAC2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole
SMILESCCc1csc(SCC(C)CCl)n1
InChIInChI=1S/C9H14ClNS2/c1-3-8-6-13-9(11-8)12-5-7(2)4-10/h6-7H,3-5H2,1-2H3
InChIKeyKXXNOTLDXONMKY-UHFFFAOYSA-N
MW235.80 g/mol
LogP3.67
Rot. Bonds5

About 2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole

2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole (PubChem CID 66106004) has the molecular formula C9H14ClNS2 and a molecular weight of 235.80 g/mol. Its IUPAC name is 2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole.

Molecular Properties

Compound Name2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole
PubChem CID66106004
Molecular FormulaC9H14ClNS2
Molecular Weight235.80 g/mol
Exact Mass235.03
IUPAC Name2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole
SMILESCCc1csc(SCC(C)CCl)n1
InChIInChI=1S/C9H14ClNS2/c1-3-8-6-13-9(11-8)12-5-7(2)4-10/h6-7H,3-5H2,1-2H3
InChIKeyKXXNOTLDXONMKY-UHFFFAOYSA-N
XLogP3.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.80
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole?
The IUPAC name of 2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole (CID 66106004) is 2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole.
What is the SMILES notation for 2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole?
The canonical SMILES for 2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole is CCc1csc(SCC(C)CCl)n1.
What is the InChIKey of 2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole?
The InChIKey is KXXNOTLDXONMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNS2/c1-3-8-6-13-9(11-8)12-5-7(2)4-10/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole?
2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole has a molecular weight of 235.80 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylpropyl)sulfanyl-4-ethyl-1,3-thiazole is sourced from PubChem (CID 66106004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).