2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol

C15H20F3NOS — CID 80595597

IUPAC2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(CNCC1CCCCS1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NOS/c16-15(17,18)12-5-3-4-11(8-12)14(20)10-19-9-13-6-1-2-7-21-13/h3-5,8,13-14,19-20H,1-2,6-7,9-10H2
InChIKeyQIDWQTYTVVGLHB-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.61
Rot. Bonds5

About 2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol

2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 80595597) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID80595597
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(CNCC1CCCCS1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NOS/c16-15(17,18)12-5-3-4-11(8-12)14(20)10-19-9-13-6-1-2-7-21-13/h3-5,8,13-14,19-20H,1-2,6-7,9-10H2
InChIKeyQIDWQTYTVVGLHB-UHFFFAOYSA-N
XLogP3.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
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2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
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2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
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CID 106309771
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CID 106221281
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]bicyclo[3.1.0]hexane-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol (CID 80595597) is 2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol is OC(CNCC1CCCCS1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is QIDWQTYTVVGLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NOS/c16-15(17,18)12-5-3-4-11(8-12)14(20)10-19-9-13-6-1-2-7-21-13/h3-5,8,13-14,19-20H,1-2,6-7,9-10H2.
What are the key properties of 2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 319.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 80595597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).