2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol

C11H9F2NO2S — CID 19384259

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol
SMILESOc1ccc2nc(SCCC=C(F)F)oc2c1
InChIInChI=1S/C11H9F2NO2S/c12-10(13)2-1-5-17-11-14-8-4-3-7(15)6-9(8)16-11/h2-4,6,15H,1,5H2
InChIKeyOHRVPBCRXJFTMW-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.80
Rot. Bonds4

About 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol

2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol (PubChem CID 19384259) has the molecular formula C11H9F2NO2S and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol
PubChem CID19384259
Molecular FormulaC11H9F2NO2S
Molecular Weight257.26 g/mol
Exact Mass257.03
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol
SMILESOc1ccc2nc(SCCC=C(F)F)oc2c1
InChIInChI=1S/C11H9F2NO2S/c12-10(13)2-1-5-17-11-14-8-4-3-7(15)6-9(8)16-11/h2-4,6,15H,1,5H2
InChIKeyOHRVPBCRXJFTMW-UHFFFAOYSA-N
XLogP3.80
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
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)-6-methoxy-1,3-benzoxazole
CID 19384246
2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 19384351
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)-4-nitro-1,3-benzoxazole
CID 19384274
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
6-hydroxy-1,3-benzoxazole-2-carbaldehyde
CID 82415216
bis(6-hydroxy-1,3-benzoxazol-2-yl)methanone
CID 174634170
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
2-hexa-2,4-dien-3-yl-1,3-benzoxazol-6-ol
CID 91417035
2-(2,2-diphenylethyl)-1,3-benzoxazol-6-ol
CID 22733420

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol (CID 19384259) is 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol is Oc1ccc2nc(SCCC=C(F)F)oc2c1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol?
The InChIKey is OHRVPBCRXJFTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2S/c12-10(13)2-1-5-17-11-14-8-4-3-7(15)6-9(8)16-11/h2-4,6,15H,1,5H2.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol?
2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol has a molecular weight of 257.26 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazol-6-ol is sourced from PubChem (CID 19384259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).