(4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione

C17H17NO2S2 — CID 132608733

IUPAC(4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione
SMILESCc1ccc(S(=O)N2C(=S)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO2S2/c1-13-7-9-16(10-8-13)22(19)18-15(12-20-17(18)21)11-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-,22?/m0/s1
InChIKeyZQRJBQXQTHSBAV-UEDXYCIISA-N
MW331.46 g/mol
LogP3.25
Rot. Bonds4

About (4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione

(4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione (PubChem CID 132608733) has the molecular formula C17H17NO2S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione
PubChem CID132608733
Molecular FormulaC17H17NO2S2
Molecular Weight331.46 g/mol
Exact Mass331.07
IUPAC Name(4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione
SMILESCc1ccc(S(=O)N2C(=S)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO2S2/c1-13-7-9-16(10-8-13)22(19)18-15(12-20-17(18)21)11-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-,22?/m0/s1
InChIKeyZQRJBQXQTHSBAV-UEDXYCIISA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
(NZ)-N-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 10949226
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 101377131
(Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one
CID 24862496
(2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate
CID 166698881
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
CID 14836208
(2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one
CID 18393864

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione?
The IUPAC name of (4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione (CID 132608733) is (4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione.
What is the SMILES notation for (4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione?
The canonical SMILES for (4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione is Cc1ccc(S(=O)N2C(=S)OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione?
The InChIKey is ZQRJBQXQTHSBAV-UEDXYCIISA-N. The full InChI is InChI=1S/C17H17NO2S2/c1-13-7-9-16(10-8-13)22(19)18-15(12-20-17(18)21)11-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-,22?/m0/s1.
What are the key properties of (4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione?
(4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione has a molecular weight of 331.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione is sourced from PubChem (CID 132608733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).