[3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate

C28H31FO2S — CID 15327846

IUPAC[3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cccc(C(Sc2ccc(F)cc2)=C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C28H31FO2S/c1-28(2,3)27(30)31-23-6-4-5-19(16-23)26(32-24-9-7-22(29)8-10-24)25-20-12-17-11-18(14-20)15-21(25)13-17/h4-10,16-18,20-21H,11-15H2,1-3H3/b26-25-
InChIKeyFHUKLPCVVTWRKU-QPLCGJKRSA-N
MW450.62 g/mol
LogP7.74
Rot. Bonds4

About [3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate

[3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 15327846) has the molecular formula C28H31FO2S and a molecular weight of 450.62 g/mol. Its IUPAC name is [3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate
PubChem CID15327846
Molecular FormulaC28H31FO2S
Molecular Weight450.62 g/mol
Exact Mass450.20
IUPAC Name[3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cccc(C(Sc2ccc(F)cc2)=C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C28H31FO2S/c1-28(2,3)27(30)31-23-6-4-5-19(16-23)26(32-24-9-7-22(29)8-10-24)25-20-12-17-11-18(14-20)15-21(25)13-17/h4-10,16-18,20-21H,11-15H2,1-3H3/b26-25-
InChIKeyFHUKLPCVVTWRKU-QPLCGJKRSA-N
XLogP7.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate (CID 15327846) is [3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cccc(C(Sc2ccc(F)cc2)=C2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of [3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is FHUKLPCVVTWRKU-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H31FO2S/c1-28(2,3)27(30)31-23-6-4-5-19(16-23)26(32-24-9-7-22(29)8-10-24)25-20-12-17-11-18(14-20)15-21(25)13-17/h4-10,16-18,20-21H,11-15H2,1-3H3/b26-25-.
What are the key properties of [3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate?
[3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 450.62 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 15327846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).