2-heptan-3-yl-1,3-thiazole

C10H17NS — CID 3023053

IUPAC2-heptan-3-yl-1,3-thiazole
SMILESCCCCC(CC)c1nccs1
InChIInChI=1S/C10H17NS/c1-3-5-6-9(4-2)10-11-7-8-12-10/h7-9H,3-6H2,1-2H3
InChIKeyMMSRORBQJOQTSD-UHFFFAOYSA-N
MW183.32 g/mol
LogP3.83
Rot. Bonds5

About 2-heptan-3-yl-1,3-thiazole

2-heptan-3-yl-1,3-thiazole (PubChem CID 3023053) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-heptan-3-yl-1,3-thiazole.

Molecular Properties

Compound Name2-heptan-3-yl-1,3-thiazole
PubChem CID3023053
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-heptan-3-yl-1,3-thiazole
SMILESCCCCC(CC)c1nccs1
InChIInChI=1S/C10H17NS/c1-3-5-6-9(4-2)10-11-7-8-12-10/h7-9H,3-6H2,1-2H3
InChIKeyMMSRORBQJOQTSD-UHFFFAOYSA-N
XLogP3.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-heptan-3-yl-1,3-thiazole?
The IUPAC name of 2-heptan-3-yl-1,3-thiazole (CID 3023053) is 2-heptan-3-yl-1,3-thiazole.
What is the SMILES notation for 2-heptan-3-yl-1,3-thiazole?
The canonical SMILES for 2-heptan-3-yl-1,3-thiazole is CCCCC(CC)c1nccs1.
What is the InChIKey of 2-heptan-3-yl-1,3-thiazole?
The InChIKey is MMSRORBQJOQTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-5-6-9(4-2)10-11-7-8-12-10/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-heptan-3-yl-1,3-thiazole?
2-heptan-3-yl-1,3-thiazole has a molecular weight of 183.32 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-3-yl-1,3-thiazole is sourced from PubChem (CID 3023053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).