3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol

C31H28FNS — CID 143333633

IUPAC3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol
SMILESC=C1C(CCCc2ccc(F)cc2)C(c2ccc(-c3cccc(S)c3)cc2)N1c1ccccc1
InChIInChI=1S/C31H28FNS/c1-22-30(12-5-7-23-13-19-27(32)20-14-23)31(33(22)28-9-3-2-4-10-28)25-17-15-24(16-18-25)26-8-6-11-29(34)21-26/h2-4,6,8-11,13-21,30-31,34H,1,5,7,12H2
InChIKeyNBDGUMUMBYEHCP-UHFFFAOYSA-N
MW465.64 g/mol
LogP8.50
Rot. Bonds7

About 3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol

3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol (PubChem CID 143333633) has the molecular formula C31H28FNS and a molecular weight of 465.64 g/mol. Its IUPAC name is 3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol.

Molecular Properties

Compound Name3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol
PubChem CID143333633
Molecular FormulaC31H28FNS
Molecular Weight465.64 g/mol
Exact Mass465.19
IUPAC Name3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol
SMILESC=C1C(CCCc2ccc(F)cc2)C(c2ccc(-c3cccc(S)c3)cc2)N1c1ccccc1
InChIInChI=1S/C31H28FNS/c1-22-30(12-5-7-23-13-19-27(32)20-14-23)31(33(22)28-9-3-2-4-10-28)25-17-15-24(16-18-25)26-8-6-11-29(34)21-26/h2-4,6,8-11,13-21,30-31,34H,1,5,7,12H2
InChIKeyNBDGUMUMBYEHCP-UHFFFAOYSA-N
XLogP8.50
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol?
The IUPAC name of 3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol (CID 143333633) is 3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol.
What is the SMILES notation for 3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol?
The canonical SMILES for 3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol is C=C1C(CCCc2ccc(F)cc2)C(c2ccc(-c3cccc(S)c3)cc2)N1c1ccccc1.
What is the InChIKey of 3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol?
The InChIKey is NBDGUMUMBYEHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNS/c1-22-30(12-5-7-23-13-19-27(32)20-14-23)31(33(22)28-9-3-2-4-10-28)25-17-15-24(16-18-25)26-8-6-11-29(34)21-26/h2-4,6,8-11,13-21,30-31,34H,1,5,7,12H2.
What are the key properties of 3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol?
3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol has a molecular weight of 465.64 g/mol, XLogP of 8.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-(4-fluorophenyl)propyl]-4-methylidene-1-phenylazetidin-2-yl]phenyl]benzenethiol is sourced from PubChem (CID 143333633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).