2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole

C12H15NOS — CID 90931191

IUPAC2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole
SMILESCOCC1=CC(c2ncc(C)s2)=CCC1
InChIInChI=1S/C12H15NOS/c1-9-7-13-12(15-9)11-5-3-4-10(6-11)8-14-2/h5-7H,3-4,8H2,1-2H3
InChIKeyNXSPCOOQUOLADQ-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.20
Rot. Bonds3

About 2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole

2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole (PubChem CID 90931191) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole
PubChem CID90931191
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole
SMILESCOCC1=CC(c2ncc(C)s2)=CCC1
InChIInChI=1S/C12H15NOS/c1-9-7-13-12(15-9)11-5-3-4-10(6-11)8-14-2/h5-7H,3-4,8H2,1-2H3
InChIKeyNXSPCOOQUOLADQ-UHFFFAOYSA-N
XLogP3.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole?
The IUPAC name of 2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole (CID 90931191) is 2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole is COCC1=CC(c2ncc(C)s2)=CCC1.
What is the InChIKey of 2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole?
The InChIKey is NXSPCOOQUOLADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9-7-13-12(15-9)11-5-3-4-10(6-11)8-14-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole?
2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole has a molecular weight of 221.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 90931191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).