2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole

C12H11F2NO2S — CID 19384246

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole
SMILESCOc1ccc2nc(SCCC=C(F)F)oc2c1
InChIInChI=1S/C12H11F2NO2S/c1-16-8-4-5-9-10(7-8)17-12(15-9)18-6-2-3-11(13)14/h3-5,7H,2,6H2,1H3
InChIKeyYFFPGZWJMNDILT-UHFFFAOYSA-N
MW271.29 g/mol
LogP4.10
Rot. Bonds5

About 2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole

2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole (PubChem CID 19384246) has the molecular formula C12H11F2NO2S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole
PubChem CID19384246
Molecular FormulaC12H11F2NO2S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole
SMILESCOc1ccc2nc(SCCC=C(F)F)oc2c1
InChIInChI=1S/C12H11F2NO2S/c1-16-8-4-5-9-10(7-8)17-12(15-9)18-6-2-3-11(13)14/h3-5,7H,2,6H2,1H3
InChIKeyYFFPGZWJMNDILT-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)-1,3-benzoxazol-6-ol
CID 19384259
methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 19384301
2-(4,4-difluorobut-3-enylsulfanyl)-4-methoxy-1,3-benzoxazole
CID 19384250
2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 19384351
(6-methoxy-1,3-benzoxazol-2-yl)methanol
CID 130837155
2-(4,4-difluorobut-3-enylsulfanyl)-4-nitro-1,3-benzoxazole
CID 19384274
2-ethoxy-6-methoxy-1,3-benzoxazole
CID 130837090
2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 65444792
N-[(6-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 102696307
3-amino-1-(6-methoxy-1,3-benzoxazol-2-yl)propan-1-ol
CID 107837480
2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]ethanol
CID 146454064
6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole
CID 56522476

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole (CID 19384246) is 2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole is COc1ccc2nc(SCCC=C(F)F)oc2c1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole?
The InChIKey is YFFPGZWJMNDILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2S/c1-16-8-4-5-9-10(7-8)17-12(15-9)18-6-2-3-11(13)14/h3-5,7H,2,6H2,1H3.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole?
2-(4,4-difluorobut-3-enylsulfanyl)-6-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)-6-methoxy-1,3-benzoxazole is sourced from PubChem (CID 19384246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).