[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone

C16H23NO4S — CID 129480648

IUPAC[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCS[C@@H](C)[C@@H]2C)cc1OCCO
InChIInChI=1S/C16H23NO4S/c1-11-12(2)22-9-6-17(11)16(19)13-4-5-14(20-3)15(10-13)21-8-7-18/h4-5,10-12,18H,6-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyWONNGPZNYNZZLV-RYUDHWBXSA-N
MW325.43 g/mol
LogP2.03
Rot. Bonds5

About [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone

[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone (PubChem CID 129480648) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone
PubChem CID129480648
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCS[C@@H](C)[C@@H]2C)cc1OCCO
InChIInChI=1S/C16H23NO4S/c1-11-12(2)22-9-6-17(11)16(19)13-4-5-14(20-3)15(10-13)21-8-7-18/h4-5,10-12,18H,6-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyWONNGPZNYNZZLV-RYUDHWBXSA-N
XLogP2.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone?
The IUPAC name of [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone (CID 129480648) is [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone.
What is the SMILES notation for [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone?
The canonical SMILES for [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone is COc1ccc(C(=O)N2CCS[C@@H](C)[C@@H]2C)cc1OCCO.
What is the InChIKey of [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone?
The InChIKey is WONNGPZNYNZZLV-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11-12(2)22-9-6-17(11)16(19)13-4-5-14(20-3)15(10-13)21-8-7-18/h4-5,10-12,18H,6-9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone?
[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone has a molecular weight of 325.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone is sourced from PubChem (CID 129480648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).