(3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one

C18H25NO2S2 — CID 102206676

IUPAC(3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one
SMILESCS[C@@H](CC(=O)N1C(=S)OC(C)(C)[C@@H]1C(C)C)c1ccccc1
InChIInChI=1S/C18H25NO2S2/c1-12(2)16-18(3,4)21-17(22)19(16)15(20)11-14(23-5)13-9-7-6-8-10-13/h6-10,12,14,16H,11H2,1-5H3/t14-,16-/m0/s1
InChIKeyPGHMLLKDGKZASW-HOCLYGCPSA-N
MW351.54 g/mol
LogP4.43
Rot. Bonds5

About (3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one

(3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one (PubChem CID 102206676) has the molecular formula C18H25NO2S2 and a molecular weight of 351.54 g/mol. Its IUPAC name is (3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one
PubChem CID102206676
Molecular FormulaC18H25NO2S2
Molecular Weight351.54 g/mol
Exact Mass351.13
IUPAC Name(3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one
SMILESCS[C@@H](CC(=O)N1C(=S)OC(C)(C)[C@@H]1C(C)C)c1ccccc1
InChIInChI=1S/C18H25NO2S2/c1-12(2)16-18(3,4)21-17(22)19(16)15(20)11-14(23-5)13-9-7-6-8-10-13/h6-10,12,14,16H,11H2,1-5H3/t14-,16-/m0/s1
InChIKeyPGHMLLKDGKZASW-HOCLYGCPSA-N
XLogP4.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one
CID 101435614
(2R)-1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpentan-1-one
CID 101435620
4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one
CID 176697757
(4R)-3-[(2R)-3-(benzylamino)-2-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 73212174
(4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10840394
(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101367508
(4S)-3-[(2S,3S)-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-hydroxy-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583189
(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one
CID 118260172
(4R)-5,5-diphenyl-3-propanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15854117
[(1R)-1-methylsulfanylpropyl]benzene
CID 89360897
(3S)-3-hydroxy-4,4-diphenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101350733
(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11188435

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one?
The IUPAC name of (3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one (CID 102206676) is (3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one.
What is the SMILES notation for (3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one?
The canonical SMILES for (3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one is CS[C@@H](CC(=O)N1C(=S)OC(C)(C)[C@@H]1C(C)C)c1ccccc1.
What is the InChIKey of (3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one?
The InChIKey is PGHMLLKDGKZASW-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25NO2S2/c1-12(2)16-18(3,4)21-17(22)19(16)15(20)11-14(23-5)13-9-7-6-8-10-13/h6-10,12,14,16H,11H2,1-5H3/t14-,16-/m0/s1.
What are the key properties of (3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one?
(3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one has a molecular weight of 351.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one is sourced from PubChem (CID 102206676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).