5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde

C12H20ClNOS — CID 174420807

IUPAC5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde
SMILESCCCCCCCCN1SC(Cl)=CC1C=O
InChIInChI=1S/C12H20ClNOS/c1-2-3-4-5-6-7-8-14-11(10-15)9-12(13)16-14/h9-11H,2-8H2,1H3
InChIKeyVJQOHPUBXNAZAG-UHFFFAOYSA-N
MW261.82 g/mol
LogP3.96
Rot. Bonds8

About 5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde

5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde (PubChem CID 174420807) has the molecular formula C12H20ClNOS and a molecular weight of 261.82 g/mol. Its IUPAC name is 5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde
PubChem CID174420807
Molecular FormulaC12H20ClNOS
Molecular Weight261.82 g/mol
Exact Mass261.10
IUPAC Name5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde
SMILESCCCCCCCCN1SC(Cl)=CC1C=O
InChIInChI=1S/C12H20ClNOS/c1-2-3-4-5-6-7-8-14-11(10-15)9-12(13)16-14/h9-11H,2-8H2,1H3
InChIKeyVJQOHPUBXNAZAG-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde?
The IUPAC name of 5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde (CID 174420807) is 5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde.
What is the SMILES notation for 5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde?
The canonical SMILES for 5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde is CCCCCCCCN1SC(Cl)=CC1C=O.
What is the InChIKey of 5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde?
The InChIKey is VJQOHPUBXNAZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNOS/c1-2-3-4-5-6-7-8-14-11(10-15)9-12(13)16-14/h9-11H,2-8H2,1H3.
What are the key properties of 5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde?
5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde has a molecular weight of 261.82 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-octyl-3H-1,2-thiazole-3-carbaldehyde is sourced from PubChem (CID 174420807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).