2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone

C10H8ClNO2S — CID 131391332

IUPAC2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone
SMILESCSc1cccc2nc(C(=O)CCl)oc12
InChIInChI=1S/C10H8ClNO2S/c1-15-8-4-2-3-6-9(8)14-10(12-6)7(13)5-11/h2-4H,5H2,1H3
InChIKeyJQVLBILZDIYKEY-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.97
Rot. Bonds3

About 2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone

2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone (PubChem CID 131391332) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is 2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone
PubChem CID131391332
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Name2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone
SMILESCSc1cccc2nc(C(=O)CCl)oc12
InChIInChI=1S/C10H8ClNO2S/c1-15-8-4-2-3-6-9(8)14-10(12-6)7(13)5-11/h2-4H,5H2,1H3
InChIKeyJQVLBILZDIYKEY-UHFFFAOYSA-N
XLogP2.97
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone
CID 130132800
2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone
CID 131317894
2-ethyl-7-methylsulfanyl-1,3-benzoxazole
CID 130894129
1-(7-hydroxy-1,3-benzoxazol-2-yl)ethanone
CID 119005497
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
CID 131555614
2-acetyl-1,3-benzoxazole-7-carbaldehyde
CID 130851785
2-acetyl-1,3-benzoxazole-7-carboxamide
CID 119020331
1-[7-(difluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
CID 118992474
2-(2-acetyl-1,3-benzoxazol-7-yl)acetonitrile
CID 119009609
1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641952
methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate
CID 130950941

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone (CID 131391332) is 2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone is CSc1cccc2nc(C(=O)CCl)oc12.
What is the InChIKey of 2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone?
The InChIKey is JQVLBILZDIYKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-15-8-4-2-3-6-9(8)14-10(12-6)7(13)5-11/h2-4H,5H2,1H3.
What are the key properties of 2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone?
2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone has a molecular weight of 241.70 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-methylsulfanyl-1,3-benzoxazol-2-yl)ethanone is sourced from PubChem (CID 131391332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).