2-heptyl-1,2-thiazol-3-one

C10H17NOS — CID 12944070

IUPAC2-heptyl-1,2-thiazol-3-one
SMILESCCCCCCCn1sccc1=O
InChIInChI=1S/C10H17NOS/c1-2-3-4-5-6-8-11-10(12)7-9-13-11/h7,9H,2-6,8H2,1H3
InChIKeyXAJLJECTABLVRG-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.88
Rot. Bonds6

About 2-heptyl-1,2-thiazol-3-one

2-heptyl-1,2-thiazol-3-one (PubChem CID 12944070) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 2-heptyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-heptyl-1,2-thiazol-3-one
PubChem CID12944070
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name2-heptyl-1,2-thiazol-3-one
SMILESCCCCCCCn1sccc1=O
InChIInChI=1S/C10H17NOS/c1-2-3-4-5-6-8-11-10(12)7-9-13-11/h7,9H,2-6,8H2,1H3
InChIKeyXAJLJECTABLVRG-UHFFFAOYSA-N
XLogP2.88
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1,2-thiazol-3-one?
The IUPAC name of 2-heptyl-1,2-thiazol-3-one (CID 12944070) is 2-heptyl-1,2-thiazol-3-one.
What is the SMILES notation for 2-heptyl-1,2-thiazol-3-one?
The canonical SMILES for 2-heptyl-1,2-thiazol-3-one is CCCCCCCn1sccc1=O.
What is the InChIKey of 2-heptyl-1,2-thiazol-3-one?
The InChIKey is XAJLJECTABLVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-2-3-4-5-6-8-11-10(12)7-9-13-11/h7,9H,2-6,8H2,1H3.
What are the key properties of 2-heptyl-1,2-thiazol-3-one?
2-heptyl-1,2-thiazol-3-one has a molecular weight of 199.32 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1,2-thiazol-3-one is sourced from PubChem (CID 12944070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).