(4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine

C16H18F3NOS — CID 59229662

IUPAC(4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine
SMILESCC(C)C[C@H]1COC(c2cc3ccccc3s2)(C(F)(F)F)N1
InChIInChI=1S/C16H18F3NOS/c1-10(2)7-12-9-21-15(20-12,16(17,18)19)14-8-11-5-3-4-6-13(11)22-14/h3-6,8,10,12,20H,7,9H2,1-2H3/t12-,15?/m0/s1
InChIKeyTXWGGDYCUIKETM-SFVWDYPZSA-N
MW329.39 g/mol
LogP4.65
Rot. Bonds3

About (4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine

(4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine (PubChem CID 59229662) has the molecular formula C16H18F3NOS and a molecular weight of 329.39 g/mol. Its IUPAC name is (4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine.

Molecular Properties

Compound Name(4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine
PubChem CID59229662
Molecular FormulaC16H18F3NOS
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name(4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine
SMILESCC(C)C[C@H]1COC(c2cc3ccccc3s2)(C(F)(F)F)N1
InChIInChI=1S/C16H18F3NOS/c1-10(2)7-12-9-21-15(20-12,16(17,18)19)14-8-11-5-3-4-6-13(11)22-14/h3-6,8,10,12,20H,7,9H2,1-2H3/t12-,15?/m0/s1
InChIKeyTXWGGDYCUIKETM-SFVWDYPZSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine?
The IUPAC name of (4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine (CID 59229662) is (4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine.
What is the SMILES notation for (4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine?
The canonical SMILES for (4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine is CC(C)C[C@H]1COC(c2cc3ccccc3s2)(C(F)(F)F)N1.
What is the InChIKey of (4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine?
The InChIKey is TXWGGDYCUIKETM-SFVWDYPZSA-N. The full InChI is InChI=1S/C16H18F3NOS/c1-10(2)7-12-9-21-15(20-12,16(17,18)19)14-8-11-5-3-4-6-13(11)22-14/h3-6,8,10,12,20H,7,9H2,1-2H3/t12-,15?/m0/s1.
What are the key properties of (4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine?
(4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine has a molecular weight of 329.39 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1-benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine is sourced from PubChem (CID 59229662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).