3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole

C12H12ClNO2S — CID 95593609

IUPAC3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(C[S@@](=O)Cc2ccccc2Cl)no1
InChIInChI=1S/C12H12ClNO2S/c1-9-6-11(14-16-9)8-17(15)7-10-4-2-3-5-12(10)13/h2-6H,7-8H2,1H3/t17-/m0/s1
InChIKeyCSYIZGNJTBIGTL-KRWDZBQOSA-N
MW269.75 g/mol
LogP3.09
Rot. Bonds4

About 3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole

3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole (PubChem CID 95593609) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is 3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
PubChem CID95593609
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Name3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(C[S@@](=O)Cc2ccccc2Cl)no1
InChIInChI=1S/C12H12ClNO2S/c1-9-6-11(14-16-9)8-17(15)7-10-4-2-3-5-12(10)13/h2-6H,7-8H2,1H3/t17-/m0/s1
InChIKeyCSYIZGNJTBIGTL-KRWDZBQOSA-N
XLogP3.09
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95593610
5-methyl-3-[[(R)-[2-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95062171
3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95062159
3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole
CID 56827604
1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
CID 95329943
(2R)-2-[(S)-(2-chlorophenyl)methylsulfinyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 95331521
5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 94820997
3-[(2-methylphenyl)methylsulfinylmethyl]-5-phenyl-1,2-oxazole
CID 86923060
5-methyl-3-[[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95593600
N-benzyl-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]acetamide
CID 95326812
8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine
CID 97080033
3-[[(1S)-1-(2-chlorophenyl)ethyl]sulfonylmethyl]-5-methyl-1,2-oxazole
CID 94025461

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole (CID 95593609) is 3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole is Cc1cc(C[S@@](=O)Cc2ccccc2Cl)no1.
What is the InChIKey of 3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is CSYIZGNJTBIGTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c1-9-6-11(14-16-9)8-17(15)7-10-4-2-3-5-12(10)13/h2-6H,7-8H2,1H3/t17-/m0/s1.
What are the key properties of 3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 269.75 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 95593609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).