3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione

C11H10ClNOS — CID 102155003

IUPAC3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione
SMILESCc1oc(=S)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C11H10ClNOS/c1-7-8(2)14-11(15)13(7)10-5-3-9(12)4-6-10/h3-6H,1-2H3
InChIKeyYSACSECVZXHBNW-UHFFFAOYSA-N
MW239.73 g/mol
LogP4.07
Rot. Bonds1

About 3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione

3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione (PubChem CID 102155003) has the molecular formula C11H10ClNOS and a molecular weight of 239.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione
PubChem CID102155003
Molecular FormulaC11H10ClNOS
Molecular Weight239.73 g/mol
Exact Mass239.02
IUPAC Name3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione
SMILESCc1oc(=S)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C11H10ClNOS/c1-7-8(2)14-11(15)13(7)10-5-3-9(12)4-6-10/h3-6H,1-2H3
InChIKeyYSACSECVZXHBNW-UHFFFAOYSA-N
XLogP4.07
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3008077
6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione
CID 71591845
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione
CID 139225873
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CID 171350366
1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone
CID 4195179
3-chloro-4-(4-chlorophenyl)-5-ethyl-1,2,4-triazole
CID 63384967
(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2106610
1-(4-chlorophenyl)-6-hydroxy-5-[(5-iodofuran-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one
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CID 5305598
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1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione?
The IUPAC name of 3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione (CID 102155003) is 3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione is Cc1oc(=S)n(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione?
The InChIKey is YSACSECVZXHBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNOS/c1-7-8(2)14-11(15)13(7)10-5-3-9(12)4-6-10/h3-6H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione?
3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione has a molecular weight of 239.73 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione is sourced from PubChem (CID 102155003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).