5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole

C11H10ClNOS — CID 47105865

IUPAC5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
SMILESC=C(C)CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C11H10ClNOS/c1-7(2)6-15-11-13-9-5-8(12)3-4-10(9)14-11/h3-5H,1,6H2,2H3
InChIKeyYFVCGAWUKYPOJH-UHFFFAOYSA-N
MW239.73 g/mol
LogP4.15
Rot. Bonds3

About 5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole

5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole (PubChem CID 47105865) has the molecular formula C11H10ClNOS and a molecular weight of 239.73 g/mol. Its IUPAC name is 5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
PubChem CID47105865
Molecular FormulaC11H10ClNOS
Molecular Weight239.73 g/mol
Exact Mass239.02
IUPAC Name5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
SMILESC=C(C)CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C11H10ClNOS/c1-7(2)6-15-11-13-9-5-8(12)3-4-10(9)14-11/h3-5H,1,6H2,2H3
InChIKeyYFVCGAWUKYPOJH-UHFFFAOYSA-N
XLogP4.15
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 23854033
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
CID 4600571
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 23854750
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2346559
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide
CID 155522538
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 23768615
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2110304
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 55312472
[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol
CID 111975888
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 95306094

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole (CID 47105865) is 5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole is C=C(C)CSc1nc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole?
The InChIKey is YFVCGAWUKYPOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNOS/c1-7(2)6-15-11-13-9-5-8(12)3-4-10(9)14-11/h3-5H,1,6H2,2H3.
What are the key properties of 5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole?
5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole has a molecular weight of 239.73 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 47105865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).