3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one

C16H21NO3S — CID 11781781

IUPAC3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one
SMILESCc1cc(C)c(S[C@@H](C)CC(=O)N2CCOC2=O)c(C)c1
InChIInChI=1S/C16H21NO3S/c1-10-7-11(2)15(12(3)8-10)21-13(4)9-14(18)17-5-6-20-16(17)19/h7-8,13H,5-6,9H2,1-4H3/t13-/m0/s1
InChIKeyGSYRPDZXXPEMTH-ZDUSSCGKSA-N
MW307.42 g/mol
LogP3.46
Rot. Bonds4

About 3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one

3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one (PubChem CID 11781781) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one
PubChem CID11781781
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one
SMILESCc1cc(C)c(S[C@@H](C)CC(=O)N2CCOC2=O)c(C)c1
InChIInChI=1S/C16H21NO3S/c1-10-7-11(2)15(12(3)8-10)21-13(4)9-14(18)17-5-6-20-16(17)19/h7-8,13H,5-6,9H2,1-4H3/t13-/m0/s1
InChIKeyGSYRPDZXXPEMTH-ZDUSSCGKSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one (CID 11781781) is 3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one is Cc1cc(C)c(S[C@@H](C)CC(=O)N2CCOC2=O)c(C)c1.
What is the InChIKey of 3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is GSYRPDZXXPEMTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10-7-11(2)15(12(3)8-10)21-13(4)9-14(18)17-5-6-20-16(17)19/h7-8,13H,5-6,9H2,1-4H3/t13-/m0/s1.
What are the key properties of 3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one?
3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 307.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11781781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).