2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole

C12H11F2NO2S — CID 19384250

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole
SMILESCOc1cccc2oc(SCCC=C(F)F)nc12
InChIInChI=1S/C12H11F2NO2S/c1-16-8-4-2-5-9-11(8)15-12(17-9)18-7-3-6-10(13)14/h2,4-6H,3,7H2,1H3
InChIKeyBMANXIFOMXFXOK-UHFFFAOYSA-N
MW271.29 g/mol
LogP4.10
Rot. Bonds5

About 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole

2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole (PubChem CID 19384250) has the molecular formula C12H11F2NO2S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole
PubChem CID19384250
Molecular FormulaC12H11F2NO2S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole
SMILESCOc1cccc2oc(SCCC=C(F)F)nc12
InChIInChI=1S/C12H11F2NO2S/c1-16-8-4-2-5-9-11(8)15-12(17-9)18-7-3-6-10(13)14/h2,4-6H,3,7H2,1H3
InChIKeyBMANXIFOMXFXOK-UHFFFAOYSA-N
XLogP4.10
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole
CID 19384274
methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 19384301
2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol
CID 19384259
(2-ethylsulfanyl-1,3-benzoxazol-4-yl) acetate
CID 119087773
2-(chloromethyl)-4-methoxy-1,3-benzoxazole
CID 11820045
N-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 114764916
methyl 4-methoxy-1,3-benzoxazole-2-carboxylate
CID 135000177
4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine
CID 114764864
2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid
CID 114764820
2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid
CID 138472648
7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole
CID 159907783
3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
CID 114764850

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole (CID 19384250) is 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole is COc1cccc2oc(SCCC=C(F)F)nc12.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole?
The InChIKey is BMANXIFOMXFXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2S/c1-16-8-4-2-5-9-11(8)15-12(17-9)18-7-3-6-10(13)14/h2,4-6H,3,7H2,1H3.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole?
2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole has a molecular weight of 271.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole is sourced from PubChem (CID 19384250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).