ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde

C20H28F3NOS — CID 143531112

IUPACethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
SMILESCC.CC.CC(C)S.O=Cc1cncc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H8F3NO.C3H8S.2C2H6/c14-13(15,16)12-3-1-2-10(5-12)11-4-9(8-18)6-17-7-11;1-3(2)4;2*1-2/h1-8H;3-4H,1-2H3;2*1-2H3
InChIKeyILBUUSYYQXNIEV-UHFFFAOYSA-N
MW387.51 g/mol
LogP6.96
Rot. Bonds2

About ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde

ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde (PubChem CID 143531112) has the molecular formula C20H28F3NOS and a molecular weight of 387.51 g/mol. Its IUPAC name is ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
PubChem CID143531112
Molecular FormulaC20H28F3NOS
Molecular Weight387.51 g/mol
Exact Mass387.18
IUPAC Nameethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
SMILESCC.CC.CC(C)S.O=Cc1cncc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H8F3NO.C3H8S.2C2H6/c14-13(15,16)12-3-1-2-10(5-12)11-4-9(8-18)6-17-7-11;1-3(2)4;2*1-2/h1-8H;3-4H,1-2H3;2*1-2H3
InChIKeyILBUUSYYQXNIEV-UHFFFAOYSA-N
XLogP6.96
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 24729811
5-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 102755517
3-(3-methylphenyl)-5-(trifluoromethyl)pyridine
CID 59578611
[5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methanol
CID 24729851
3-(5-hydroxy-3-pyridinyl)benzaldehyde
CID 53217527
N-methyl-N-[[5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine
CID 46044426
5-(2-fluoropropan-2-yl)pyridine-3-carbaldehyde
CID 59570146
3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde
CID 62111840
2-methyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 94301681
3,4-dimethylidene-5-[3-(trifluoromethyl)phenyl]pyridine
CID 91219654
3-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 88932507
3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067

Frequently Asked Questions

What is the IUPAC name of ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The IUPAC name of ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde (CID 143531112) is ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde.
What is the SMILES notation for ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The canonical SMILES for ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde is CC.CC.CC(C)S.O=Cc1cncc(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The InChIKey is ILBUUSYYQXNIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO.C3H8S.2C2H6/c14-13(15,16)12-3-1-2-10(5-12)11-4-9(8-18)6-17-7-11;1-3(2)4;2*1-2/h1-8H;3-4H,1-2H3;2*1-2H3.
What are the key properties of ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde has a molecular weight of 387.51 g/mol, XLogP of 6.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane-2-thiol;5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 143531112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).