2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol

C16H27NO2S — CID 110027589

IUPAC2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol
SMILESCC(C)Sc1ccc(CN(C)CC(C)(CO)CO)cc1
InChIInChI=1S/C16H27NO2S/c1-13(2)20-15-7-5-14(6-8-15)9-17(4)10-16(3,11-18)12-19/h5-8,13,18-19H,9-12H2,1-4H3
InChIKeyMQMXQXCFKRSGRJ-UHFFFAOYSA-N
MW297.46 g/mol
LogP2.61
Rot. Bonds8

About 2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol

2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol (PubChem CID 110027589) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol
PubChem CID110027589
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol
SMILESCC(C)Sc1ccc(CN(C)CC(C)(CO)CO)cc1
InChIInChI=1S/C16H27NO2S/c1-13(2)20-15-7-5-14(6-8-15)9-17(4)10-16(3,11-18)12-19/h5-8,13,18-19H,9-12H2,1-4H3
InChIKeyMQMXQXCFKRSGRJ-UHFFFAOYSA-N
XLogP2.61
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol?
The IUPAC name of 2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol (CID 110027589) is 2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol?
The canonical SMILES for 2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol is CC(C)Sc1ccc(CN(C)CC(C)(CO)CO)cc1.
What is the InChIKey of 2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol?
The InChIKey is MQMXQXCFKRSGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-13(2)20-15-7-5-14(6-8-15)9-17(4)10-16(3,11-18)12-19/h5-8,13,18-19H,9-12H2,1-4H3.
What are the key properties of 2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol?
2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol has a molecular weight of 297.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol is sourced from PubChem (CID 110027589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).