2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide

C14H19NO5S — CID 154763226

IUPAC2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C14H19NO5S/c1-9-4-3-5-10(2)14(9)20-6-13(17)15-11-7-21(18,19)8-12(11)16/h3-5,11-12,16H,6-8H2,1-2H3,(H,15,17)/t11-,12-/m1/s1
InChIKeySLAMCAONPOFHFV-VXGBXAGGSA-N
MW313.38 g/mol
LogP-0.04
Rot. Bonds4

About 2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide

2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 154763226) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
PubChem CID154763226
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C14H19NO5S/c1-9-4-3-5-10(2)14(9)20-6-13(17)15-11-7-21(18,19)8-12(11)16/h3-5,11-12,16H,6-8H2,1-2H3,(H,15,17)/t11-,12-/m1/s1
InChIKeySLAMCAONPOFHFV-VXGBXAGGSA-N
XLogP-0.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
4-[[2-(2,6-dimethylphenoxy)acetyl]amino]oxolane-3-carboxylic acid
CID 66221815
N-(2,3-dimethylcyclohexyl)-2-(2,6-dimethylphenoxy)acetamide
CID 42989465
2-(2,6-dimethylphenoxy)-N'-methylacetohydrazide
CID 116820679
N-[2-(aminomethyl)cyclopentyl]-2-(2,6-dimethylphenoxy)acetamide
CID 119605033
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8527913
2-(2,6-dimethylphenoxy)-N-[1,1,2,2-tetradeuterio-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 171381792
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 40816162
2-(2,6-dimethylphenoxy)-N-[(3R)-2-oxopiperidin-3-yl]acetamide
CID 94219466
3-(2,6-dimethylphenoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956768
2-(2,6-dimethylphenoxy)-N-[6-[[2-(2,6-dimethylphenoxy)acetyl]amino]hexyl]acetamide
CID 3463804
2-[4-[[2-(2,6-dimethylphenoxy)acetyl]amino]piperidin-1-yl]acetamide
CID 134047526

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide (CID 154763226) is 2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide is Cc1cccc(C)c1OCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is SLAMCAONPOFHFV-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-9-4-3-5-10(2)14(9)20-6-13(17)15-11-7-21(18,19)8-12(11)16/h3-5,11-12,16H,6-8H2,1-2H3,(H,15,17)/t11-,12-/m1/s1.
What are the key properties of 2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide?
2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 313.38 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 154763226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).