(Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal

C12H15F2NO2S — CID 139376052

IUPAC(Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal
SMILESC/C=C(/C=O)S[C@H](C)c1noc(C(C)(F)F)c1C
InChIInChI=1S/C12H15F2NO2S/c1-5-9(6-16)18-8(3)10-7(2)11(17-15-10)12(4,13)14/h5-6,8H,1-4H3/b9-5-/t8-/m1/s1
InChIKeyHVJRPVXTNQWTPP-CPJBWDMUSA-N
MW275.32 g/mol
LogP3.99
Rot. Bonds5

About (Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal

(Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal (PubChem CID 139376052) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is (Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal.

Molecular Properties

Compound Name(Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal
PubChem CID139376052
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name(Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal
SMILESC/C=C(/C=O)S[C@H](C)c1noc(C(C)(F)F)c1C
InChIInChI=1S/C12H15F2NO2S/c1-5-9(6-16)18-8(3)10-7(2)11(17-15-10)12(4,13)14/h5-6,8H,1-4H3/b9-5-/t8-/m1/s1
InChIKeyHVJRPVXTNQWTPP-CPJBWDMUSA-N
XLogP3.99
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal?
The IUPAC name of (Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal (CID 139376052) is (Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal.
What is the SMILES notation for (Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal?
The canonical SMILES for (Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal is C/C=C(/C=O)S[C@H](C)c1noc(C(C)(F)F)c1C.
What is the InChIKey of (Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal?
The InChIKey is HVJRPVXTNQWTPP-CPJBWDMUSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-5-9(6-16)18-8(3)10-7(2)11(17-15-10)12(4,13)14/h5-6,8H,1-4H3/b9-5-/t8-/m1/s1.
What are the key properties of (Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal?
(Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal has a molecular weight of 275.32 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(1R)-1-[5-(1,1-difluoroethyl)-4-methyl-1,2-oxazol-3-yl]ethyl]sulfanylbut-2-enal is sourced from PubChem (CID 139376052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).