(E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one

C26H33FN2O2S — CID 142099367

About (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one

(E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one (PubChem CID 142099367) has the molecular formula C26H33FN2O2S and a molecular weight of 456.63 g/mol. Its IUPAC name is (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
• PubChem CID: 142099367
• Molecular Formula: C26H33FN2O2S
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.22
• IUPAC Name: (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
• SMILES: C/C=C(\C)S.O=c1[nH]c2ccc(C3CCC(NCCCc4ccc(F)cc4)CC3)cc2o1
• InChI: InChI=1S/C22H25FN2O2.C4H8S/c23-18-8-3-15(4-9-18)2-1-13-24-19-10-5-16(6-11-19)17-7-12-20-21(14-17)27-22(26)25-20;1-3-4(2)5/h3-4,7-9,12,14,16,19,24H,1-2,5-6,10-11,13H2,(H,25,26);3,5H,1-2H3/b;4-3+
• InChIKey: HSKZIJNEIKCBEB-SCBDLNNBSA-N
• XLogP: 6.35
• TPSA: 58.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?

The IUPAC name of (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one (CID 142099367) is (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one is C/C=C(\C)S.O=c1[nH]c2ccc(C3CCC(NCCCc4ccc(F)cc4)CC3)cc2o1.

What is the InChIKey of (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?

The InChIKey is HSKZIJNEIKCBEB-SCBDLNNBSA-N. The full InChI is InChI=1S/C22H25FN2O2.C4H8S/c23-18-8-3-15(4-9-18)2-1-13-24-19-10-5-16(6-11-19)17-7-12-20-21(14-17)27-22(26)25-20;1-3-4(2)5/h3-4,7-9,12,14,16,19,24H,1-2,5-6,10-11,13H2,(H,25,26);3,5H,1-2H3/b;4-3+.

What are the key properties of (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?

(E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 456.63 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 142099367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).