1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine

C28H26F3NO2S2 — CID 142450850

IUPAC1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine
SMILESCc1cc(C)c(SN(Cc2ccc(-c3cccc(SO)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C28H26F3NO2S2/c1-18-13-19(2)27(20(3)14-18)35-32(17-24-11-12-26(34-24)28(29,30)31)16-21-7-9-22(10-8-21)23-5-4-6-25(15-23)36-33/h4-15,33H,16-17H2,1-3H3
InChIKeyDQXBRROBKNNZFI-UHFFFAOYSA-N
MW529.65 g/mol
LogP9.17
Rot. Bonds8

About 1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine

1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine (PubChem CID 142450850) has the molecular formula C28H26F3NO2S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine.

Molecular Properties

Compound Name1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine
PubChem CID142450850
Molecular FormulaC28H26F3NO2S2
Molecular Weight529.65 g/mol
Exact Mass529.14
IUPAC Name1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine
SMILESCc1cc(C)c(SN(Cc2ccc(-c3cccc(SO)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C28H26F3NO2S2/c1-18-13-19(2)27(20(3)14-18)35-32(17-24-11-12-26(34-24)28(29,30)31)16-21-7-9-22(10-8-21)23-5-4-6-25(15-23)36-33/h4-15,33H,16-17H2,1-3H3
InChIKeyDQXBRROBKNNZFI-UHFFFAOYSA-N
XLogP9.17
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine?
The IUPAC name of 1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine (CID 142450850) is 1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine.
What is the SMILES notation for 1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine?
The canonical SMILES for 1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine is Cc1cc(C)c(SN(Cc2ccc(-c3cccc(SO)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.
What is the InChIKey of 1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine?
The InChIKey is DQXBRROBKNNZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO2S2/c1-18-13-19(2)27(20(3)14-18)35-32(17-24-11-12-26(34-24)28(29,30)31)16-21-7-9-22(10-8-21)23-5-4-6-25(15-23)36-33/h4-15,33H,16-17H2,1-3H3.
What are the key properties of 1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine?
1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine has a molecular weight of 529.65 g/mol, XLogP of 9.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine is sourced from PubChem (CID 142450850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).