(4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride

C14H20ClNO2S — CID 171185965

IUPAC(4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@@H]1CCOC(=O)N1.Cl
InChIInChI=1S/C14H19NO2S.ClH/c1-14(2,3)18-12-7-5-4-6-10(12)11-8-9-17-13(16)15-11;/h4-7,11H,8-9H2,1-3H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyROQWOSVKXKDOHG-MERQFXBCSA-N
MW301.84 g/mol
LogP4.17
Rot. Bonds2

About (4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171185965) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is (4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171185965
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name(4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@@H]1CCOC(=O)N1.Cl
InChIInChI=1S/C14H19NO2S.ClH/c1-14(2,3)18-12-7-5-4-6-10(12)11-8-9-17-13(16)15-11;/h4-7,11H,8-9H2,1-3H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyROQWOSVKXKDOHG-MERQFXBCSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 171184181
(4R)-4-(2-tert-butylsulfanylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187362
(4S)-4-(2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185519
(4S)-4-[2-(trifluoromethylsulfanyl)phenyl]-1,3-oxazolidin-2-one
CID 171184072
(4R)-4-(2-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184835
(4R)-4-(2-bromophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184817
(4S)-4-(2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185520
(4R)-4-(2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184830
(4S)-4-(2-bromophenyl)-1,3-oxazinan-2-one
CID 131017344
(3R)-3-(2-tert-butylsulfanylphenyl)morpholine
CID 171192913
(4R)-4-(2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 131484932
(2R)-2-(2-tert-butylsulfanylphenyl)piperazine;hydrochloride
CID 171194701

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171185965) is (4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride is CC(C)(C)Sc1ccccc1[C@@H]1CCOC(=O)N1.Cl.
What is the InChIKey of (4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is ROQWOSVKXKDOHG-MERQFXBCSA-N. The full InChI is InChI=1S/C14H19NO2S.ClH/c1-14(2,3)18-12-7-5-4-6-10(12)11-8-9-17-13(16)15-11;/h4-7,11H,8-9H2,1-3H3,(H,15,16);1H/t11-;/m0./s1.
What are the key properties of (4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 301.84 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-tert-butylsulfanylphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171185965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).