2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole

C13H13F2NO3S2 — CID 19384351

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(SCCC=C(F)F)nc2c1
InChIInChI=1S/C13H13F2NO3S2/c1-2-21(17,18)9-5-6-11-10(8-9)16-13(19-11)20-7-3-4-12(14)15/h4-6,8H,2-3,7H2,1H3
InChIKeyHEKKIVDFRDUDQO-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.88
Rot. Bonds6

About 2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole

2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole (PubChem CID 19384351) has the molecular formula C13H13F2NO3S2 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
PubChem CID19384351
Molecular FormulaC13H13F2NO3S2
Molecular Weight333.38 g/mol
Exact Mass333.03
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(SCCC=C(F)F)nc2c1
InChIInChI=1S/C13H13F2NO3S2/c1-2-21(17,18)9-5-6-11-10(8-9)16-13(19-11)20-7-3-4-12(14)15/h4-6,8H,2-3,7H2,1H3
InChIKeyHEKKIVDFRDUDQO-UHFFFAOYSA-N
XLogP3.88
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953
2-(4,4-difluorobut-3-enylsulfanyl)-6-methoxy-1,3-benzoxazole
CID 19384246
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2646333
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 23903330
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2352829
N-(4-chlorophenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23799713
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2369682
N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23761832
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 2392091

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole (CID 19384351) is 2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(SCCC=C(F)F)nc2c1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole?
The InChIKey is HEKKIVDFRDUDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S2/c1-2-21(17,18)9-5-6-11-10(8-9)16-13(19-11)20-7-3-4-12(14)15/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole?
2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole has a molecular weight of 333.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 19384351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).