2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol

C17H18F3NOS2 — CID 143828666

IUPAC2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol
SMILESCC(CO)NCc1sc(/C=C/c2ccc(C(F)(F)F)cc2)cc1S
InChIInChI=1S/C17H18F3NOS2/c1-11(10-22)21-9-16-15(23)8-14(24-16)7-4-12-2-5-13(6-3-12)17(18,19)20/h2-8,11,21-23H,9-10H2,1H3/b7-4+
InChIKeyBLOVFEBNMUQBPJ-QPJJXVBHSA-N
MW373.47 g/mol
LogP4.70
Rot. Bonds6

About 2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol

2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol (PubChem CID 143828666) has the molecular formula C17H18F3NOS2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol
PubChem CID143828666
Molecular FormulaC17H18F3NOS2
Molecular Weight373.47 g/mol
Exact Mass373.08
IUPAC Name2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol
SMILESCC(CO)NCc1sc(/C=C/c2ccc(C(F)(F)F)cc2)cc1S
InChIInChI=1S/C17H18F3NOS2/c1-11(10-22)21-9-16-15(23)8-14(24-16)7-4-12-2-5-13(6-3-12)17(18,19)20/h2-8,11,21-23H,9-10H2,1H3/b7-4+
InChIKeyBLOVFEBNMUQBPJ-QPJJXVBHSA-N
XLogP4.70
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol?
The IUPAC name of 2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol (CID 143828666) is 2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol.
What is the SMILES notation for 2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol?
The canonical SMILES for 2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol is CC(CO)NCc1sc(/C=C/c2ccc(C(F)(F)F)cc2)cc1S.
What is the InChIKey of 2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol?
The InChIKey is BLOVFEBNMUQBPJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H18F3NOS2/c1-11(10-22)21-9-16-15(23)8-14(24-16)7-4-12-2-5-13(6-3-12)17(18,19)20/h2-8,11,21-23H,9-10H2,1H3/b7-4+.
What are the key properties of 2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol?
2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol has a molecular weight of 373.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-sulfanyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methylamino]propan-1-ol is sourced from PubChem (CID 143828666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).