4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one

C12H17NOS — CID 165496465

IUPAC4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one
SMILESCCCC1CCC(=O)CC1c1cnsc1
InChIInChI=1S/C12H17NOS/c1-2-3-9-4-5-11(14)6-12(9)10-7-13-15-8-10/h7-9,12H,2-6H2,1H3
InChIKeyXMLRTNZOODUTDH-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.40
Rot. Bonds3

About 4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one

4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one (PubChem CID 165496465) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one
PubChem CID165496465
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one
SMILESCCCC1CCC(=O)CC1c1cnsc1
InChIInChI=1S/C12H17NOS/c1-2-3-9-4-5-11(14)6-12(9)10-7-13-15-8-10/h7-9,12H,2-6H2,1H3
InChIKeyXMLRTNZOODUTDH-UHFFFAOYSA-N
XLogP3.40
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one?
The IUPAC name of 4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one (CID 165496465) is 4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one.
What is the SMILES notation for 4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one?
The canonical SMILES for 4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one is CCCC1CCC(=O)CC1c1cnsc1.
What is the InChIKey of 4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one?
The InChIKey is XMLRTNZOODUTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-2-3-9-4-5-11(14)6-12(9)10-7-13-15-8-10/h7-9,12H,2-6H2,1H3.
What are the key properties of 4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one?
4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one has a molecular weight of 223.34 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-(1,2-thiazol-4-yl)cyclohexan-1-one is sourced from PubChem (CID 165496465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).