5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole

C16H20ClNOS — CID 174976672

IUPAC5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole
SMILESCCCCCc1ncc(CSc2ccc(CCl)cc2)o1
InChIInChI=1S/C16H20ClNOS/c1-2-3-4-5-16-18-11-14(19-16)12-20-15-8-6-13(10-17)7-9-15/h6-9,11H,2-5,10,12H2,1H3
InChIKeyZDAOEHVVMUINEK-UHFFFAOYSA-N
MW309.86 g/mol
LogP5.44
Rot. Bonds8

About 5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole

5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole (PubChem CID 174976672) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole.

Molecular Properties

Compound Name5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole
PubChem CID174976672
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole
SMILESCCCCCc1ncc(CSc2ccc(CCl)cc2)o1
InChIInChI=1S/C16H20ClNOS/c1-2-3-4-5-16-18-11-14(19-16)12-20-15-8-6-13(10-17)7-9-15/h6-9,11H,2-5,10,12H2,1H3
InChIKeyZDAOEHVVMUINEK-UHFFFAOYSA-N
XLogP5.44
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.86
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dipentyl-1,3-oxazole
CID 67264472
5-bromo-2-pentyl-1,3-oxazole
CID 67062833
2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine
CID 54099109
1-(chloromethyl)-4-(4-nonylphenyl)benzene
CID 21284608
1-(4-butylphenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 106368810
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
2-(3-chloropropyl)-5-(3-phenylpropyl)-1,3-oxazole
CID 65180237
1-butylsulfanyl-4-propylbenzene
CID 139386547
2-(3-chloropropyl)-5-(4-ethylphenyl)-1,3-oxazole
CID 65180183
(4-dodecylphenyl) thiohypochlorite
CID 71324332
5-(bromomethyl)-2-propyl-1,3-oxazole
CID 165441984
(4-undecylphenyl) thiohypochlorite
CID 144733543

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole?
The IUPAC name of 5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole (CID 174976672) is 5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole.
What is the SMILES notation for 5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole?
The canonical SMILES for 5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole is CCCCCc1ncc(CSc2ccc(CCl)cc2)o1.
What is the InChIKey of 5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole?
The InChIKey is ZDAOEHVVMUINEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-2-3-4-5-16-18-11-14(19-16)12-20-15-8-6-13(10-17)7-9-15/h6-9,11H,2-5,10,12H2,1H3.
What are the key properties of 5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole?
5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole has a molecular weight of 309.86 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(chloromethyl)phenyl]sulfanylmethyl]-2-pentyl-1,3-oxazole is sourced from PubChem (CID 174976672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).