5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one

C11H12ClNO2S — CID 13038067

IUPAC5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
SMILESCSc1ccc(N2CC(CCl)OC2=O)cc1
InChIInChI=1S/C11H12ClNO2S/c1-16-10-4-2-8(3-5-10)13-7-9(6-12)15-11(13)14/h2-5,9H,6-7H2,1H3
InChIKeyPTTHRXWEBHTKMF-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.97
Rot. Bonds3

About 5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one

5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one (PubChem CID 13038067) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
PubChem CID13038067
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
SMILESCSc1ccc(N2CC(CCl)OC2=O)cc1
InChIInChI=1S/C11H12ClNO2S/c1-16-10-4-2-8(3-5-10)13-7-9(6-12)15-11(13)14/h2-5,9H,6-7H2,1H3
InChIKeyPTTHRXWEBHTKMF-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one (CID 13038067) is 5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one is CSc1ccc(N2CC(CCl)OC2=O)cc1.
What is the InChIKey of 5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one?
The InChIKey is PTTHRXWEBHTKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-16-10-4-2-8(3-5-10)13-7-9(6-12)15-11(13)14/h2-5,9H,6-7H2,1H3.
What are the key properties of 5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one?
5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one has a molecular weight of 257.74 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 13038067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).