2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol

C14H18F3NOS — CID 86787594

IUPAC2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol
SMILESOCC(NC1CCCSC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NOS/c15-14(16,17)11-5-3-10(4-6-11)13(8-19)18-12-2-1-7-20-9-12/h3-6,12-13,18-19H,1-2,7-9H2
InChIKeyCFDTTZDAUOGONI-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.22
Rot. Bonds4

About 2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol

2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 86787594) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID86787594
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol
SMILESOCC(NC1CCCSC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NOS/c15-14(16,17)11-5-3-10(4-6-11)13(8-19)18-12-2-1-7-20-9-12/h3-6,12-13,18-19H,1-2,7-9H2
InChIKeyCFDTTZDAUOGONI-UHFFFAOYSA-N
XLogP3.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol (CID 86787594) is 2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol is OCC(NC1CCCSC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is CFDTTZDAUOGONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS/c15-14(16,17)11-5-3-10(4-6-11)13(8-19)18-12-2-1-7-20-9-12/h3-6,12-13,18-19H,1-2,7-9H2.
What are the key properties of 2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol?
2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 305.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-3-ylamino)-2-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 86787594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).