5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione

C10H8ClNOS — CID 59755591

IUPAC5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(CCl)o1
InChIInChI=1S/C10H8ClNOS/c11-6-8-9(12-10(14)13-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,14)
InChIKeyKFAYUBABPVSCNT-UHFFFAOYSA-N
MW225.70 g/mol
LogP3.74
Rot. Bonds2

About 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione

5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione (PubChem CID 59755591) has the molecular formula C10H8ClNOS and a molecular weight of 225.70 g/mol. Its IUPAC name is 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione
PubChem CID59755591
Molecular FormulaC10H8ClNOS
Molecular Weight225.70 g/mol
Exact Mass225.00
IUPAC Name5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(CCl)o1
InChIInChI=1S/C10H8ClNOS/c11-6-8-9(12-10(14)13-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,14)
InChIKeyKFAYUBABPVSCNT-UHFFFAOYSA-N
XLogP3.74
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione
CID 106799127
5-methyl-4-phenyl-3H-1,3-oxazole-2-thione
CID 59755588
5-(4-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione
CID 54410912
4-(4-chlorophenyl)-5-phenyl-3H-1,3-oxazole-2-thione
CID 54471084
5-(2-chlorophenyl)-4-phenyl-3H-1,3-oxazole-2-thione
CID 54438659
4-(4-methylsulfanylphenyl)-5-phenyl-3H-1,3-oxazole-2-thione
CID 21408871
5-[2-chloro-4-(dimethylamino)phenyl]-4-phenyl-3H-1,3-oxazole-2-thione
CID 54459047
7-(chloromethyl)-3H-1,3-benzoxazole-2-thione
CID 131216690
4-(hydroxymethyl)-3-phenyl-2H-1,2-oxazole-5-thione
CID 151650512
2-chloro-3,4,5-triphenyl-1H-pyrrole
CID 174984725
2-(chloromethyl)-5-phenyl-1H-imidazole;hydrochloride
CID 139644021
3,4,5-triphenyl-1H-imidazole-2-thione
CID 807387

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione (CID 59755591) is 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione is S=c1[nH]c(-c2ccccc2)c(CCl)o1.
What is the InChIKey of 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione?
The InChIKey is KFAYUBABPVSCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNOS/c11-6-8-9(12-10(14)13-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,14).
What are the key properties of 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione?
5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione has a molecular weight of 225.70 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 59755591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).