3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol

C23H30FNOS — CID 170770218

IUPAC3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol
SMILESC=C(O)C(N)CCSCCC(C)(C)c1ccc(-c2ccc(F)cc2C)cc1
InChIInChI=1S/C23H30FNOS/c1-16-15-20(24)9-10-21(16)18-5-7-19(8-6-18)23(3,4)12-14-27-13-11-22(25)17(2)26/h5-10,15,22,26H,2,11-14,25H2,1,3-4H3
InChIKeyYNOYUIGMYKVZAV-UHFFFAOYSA-N
MW387.56 g/mol
LogP5.99
Rot. Bonds9

About 3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol

3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol (PubChem CID 170770218) has the molecular formula C23H30FNOS and a molecular weight of 387.56 g/mol. Its IUPAC name is 3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol.

Molecular Properties

Compound Name3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol
PubChem CID170770218
Molecular FormulaC23H30FNOS
Molecular Weight387.56 g/mol
Exact Mass387.20
IUPAC Name3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol
SMILESC=C(O)C(N)CCSCCC(C)(C)c1ccc(-c2ccc(F)cc2C)cc1
InChIInChI=1S/C23H30FNOS/c1-16-15-20(24)9-10-21(16)18-5-7-19(8-6-18)23(3,4)12-14-27-13-11-22(25)17(2)26/h5-10,15,22,26H,2,11-14,25H2,1,3-4H3
InChIKeyYNOYUIGMYKVZAV-UHFFFAOYSA-N
XLogP5.99
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol?
The IUPAC name of 3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol (CID 170770218) is 3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol.
What is the SMILES notation for 3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol?
The canonical SMILES for 3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol is C=C(O)C(N)CCSCCC(C)(C)c1ccc(-c2ccc(F)cc2C)cc1.
What is the InChIKey of 3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol?
The InChIKey is YNOYUIGMYKVZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNOS/c1-16-15-20(24)9-10-21(16)18-5-7-19(8-6-18)23(3,4)12-14-27-13-11-22(25)17(2)26/h5-10,15,22,26H,2,11-14,25H2,1,3-4H3.
What are the key properties of 3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol?
3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol has a molecular weight of 387.56 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-[4-(4-fluoro-2-methylphenyl)phenyl]-3-methylbutyl]sulfanylpent-1-en-2-ol is sourced from PubChem (CID 170770218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).