3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione

C16H22N2O4S2 — CID 2361103

IUPAC3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione
SMILESCCS(=O)(=O)c1ccc2oc(=S)n(CN3C[C@@H](C)O[C@H](C)C3)c2c1
InChIInChI=1S/C16H22N2O4S2/c1-4-24(19,20)13-5-6-15-14(7-13)18(16(23)22-15)10-17-8-11(2)21-12(3)9-17/h5-7,11-12H,4,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyXKHRXPOZEPHPDA-VXGBXAGGSA-N
MW370.50 g/mol
LogP2.82
Rot. Bonds4

About 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione

3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione (PubChem CID 2361103) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione
PubChem CID2361103
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Name3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione
SMILESCCS(=O)(=O)c1ccc2oc(=S)n(CN3C[C@@H](C)O[C@H](C)C3)c2c1
InChIInChI=1S/C16H22N2O4S2/c1-4-24(19,20)13-5-6-15-14(7-13)18(16(23)22-15)10-17-8-11(2)21-12(3)9-17/h5-7,11-12H,4,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyXKHRXPOZEPHPDA-VXGBXAGGSA-N
XLogP2.82
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
CID 2361031
3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
CID 2118516
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-benzoxazol-2-one
CID 25377942
4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine
CID 169336359
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2352829
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine
CID 57328464
1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol
CID 168637134
3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42955973
(2R,6R)-4-(3,4-diethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185875
3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol
CID 168593208
2-(bromomethyl)-4-(4-ethylsulfonylphenyl)-6-methylmorpholine
CID 102937216
(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione (CID 2361103) is 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione is CCS(=O)(=O)c1ccc2oc(=S)n(CN3C[C@@H](C)O[C@H](C)C3)c2c1.
What is the InChIKey of 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione?
The InChIKey is XKHRXPOZEPHPDA-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-4-24(19,20)13-5-6-15-14(7-13)18(16(23)22-15)10-17-8-11(2)21-12(3)9-17/h5-7,11-12H,4,8-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione?
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione has a molecular weight of 370.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione is sourced from PubChem (CID 2361103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).