2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole

C8H12ClNO3S — CID 65179494

IUPAC2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole
SMILESCS(=O)(=O)Cc1cnc(CCCCl)o1
InChIInChI=1S/C8H12ClNO3S/c1-14(11,12)6-7-5-10-8(13-7)3-2-4-9/h5H,2-4,6H2,1H3
InChIKeyLMKSYSDUVUWPBB-UHFFFAOYSA-N
MW237.71 g/mol
LogP1.39
Rot. Bonds5

About 2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole

2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole (PubChem CID 65179494) has the molecular formula C8H12ClNO3S and a molecular weight of 237.71 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole
PubChem CID65179494
Molecular FormulaC8H12ClNO3S
Molecular Weight237.71 g/mol
Exact Mass237.02
IUPAC Name2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole
SMILESCS(=O)(=O)Cc1cnc(CCCCl)o1
InChIInChI=1S/C8H12ClNO3S/c1-14(11,12)6-7-5-10-8(13-7)3-2-4-9/h5H,2-4,6H2,1H3
InChIKeyLMKSYSDUVUWPBB-UHFFFAOYSA-N
XLogP1.39
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.71
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole?
The IUPAC name of 2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole (CID 65179494) is 2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole is CS(=O)(=O)Cc1cnc(CCCCl)o1.
What is the InChIKey of 2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole?
The InChIKey is LMKSYSDUVUWPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO3S/c1-14(11,12)6-7-5-10-8(13-7)3-2-4-9/h5H,2-4,6H2,1H3.
What are the key properties of 2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole?
2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole has a molecular weight of 237.71 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(methylsulfonylmethyl)-1,3-oxazole is sourced from PubChem (CID 65179494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).