3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole

C12H11Cl2NO2S — CID 95062159

IUPAC3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(C[S@@](=O)Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H11Cl2NO2S/c1-8-4-10(15-17-8)7-18(16)6-9-2-3-11(13)12(14)5-9/h2-5H,6-7H2,1H3/t18-/m0/s1
InChIKeyNXJUCWJZEXYEQO-SFHVURJKSA-N
MW304.20 g/mol
LogP3.74
Rot. Bonds4

About 3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole

3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole (PubChem CID 95062159) has the molecular formula C12H11Cl2NO2S and a molecular weight of 304.20 g/mol. Its IUPAC name is 3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
PubChem CID95062159
Molecular FormulaC12H11Cl2NO2S
Molecular Weight304.20 g/mol
Exact Mass302.99
IUPAC Name3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(C[S@@](=O)Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H11Cl2NO2S/c1-8-4-10(15-17-8)7-18(16)6-9-2-3-11(13)12(14)5-9/h2-5H,6-7H2,1H3/t18-/m0/s1
InChIKeyNXJUCWJZEXYEQO-SFHVURJKSA-N
XLogP3.74
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95593609
5-methyl-3-[[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95593600
3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole
CID 56827604
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
N-benzyl-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]acetamide
CID 95326812
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]acetamide
CID 86995720
(3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836176
4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 123108575
3-chloro-5-[(3,4-dichlorophenyl)methylsulfinyl]-1,2,4-thiadiazole
CID 2761339
1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone
CID 172862330
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 30664497

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole (CID 95062159) is 3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole is Cc1cc(C[S@@](=O)Cc2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is NXJUCWJZEXYEQO-SFHVURJKSA-N. The full InChI is InChI=1S/C12H11Cl2NO2S/c1-8-4-10(15-17-8)7-18(16)6-9-2-3-11(13)12(14)5-9/h2-5H,6-7H2,1H3/t18-/m0/s1.
What are the key properties of 3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole?
3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 304.20 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-(3,4-dichlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 95062159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).