(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C24H31NO3S — CID 10573791

IUPAC(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC[C@H](O)[C@H](SC)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C24H31NO3S/c1-5-12-20(26)22(29-4)25-21(17(2)3)24(28-23(25)27,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h6-11,13-17,20-22,26H,5,12H2,1-4H3/t20-,21-,22-/m0/s1
InChIKeyWOMLURBGTODRBD-FKBYEOEOSA-N
MW413.58 g/mol
LogP5.26
Rot. Bonds8

About (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10573791) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10573791
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC[C@H](O)[C@H](SC)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C24H31NO3S/c1-5-12-20(26)22(29-4)25-21(17(2)3)24(28-23(25)27,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h6-11,13-17,20-22,26H,5,12H2,1-4H3/t20-,21-,22-/m0/s1
InChIKeyWOMLURBGTODRBD-FKBYEOEOSA-N
XLogP5.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-3-[3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10089183
(4S)-3-[(1S,2S)-2-hydroxy-2-phenyl-1-phenylsulfanylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10744274
(4S)-3-(methylsulfanylmethyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11152022
(4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11202681
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11418525
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11431138
(4S)-3-[(1S,2R)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11452694
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893984
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893985
(4S,5S)-3-benzyl-4-(hydroxymethyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 21608987
(4R,5S)-3-benzyl-4-(hydroxymethyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 21608988
ethyl (S)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carboxylate
CID 11324825

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10573791) is (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CCC[C@H](O)[C@H](SC)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is WOMLURBGTODRBD-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-5-12-20(26)22(29-4)25-21(17(2)3)24(28-23(25)27,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h6-11,13-17,20-22,26H,5,12H2,1-4H3/t20-,21-,22-/m0/s1.
What are the key properties of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 413.58 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10573791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).