1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C12H27NO2S — CID 63966951

IUPAC1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCSCC(C)CNCC(O)COC(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-10(9-16-5)6-13-7-11(14)8-15-12(2,3)4/h10-11,13-14H,6-9H2,1-5H3
InChIKeyAPMRYLPGMSNBFQ-UHFFFAOYSA-N
MW249.42 g/mol
LogP1.75
Rot. Bonds8

About 1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 63966951) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID63966951
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCSCC(C)CNCC(O)COC(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-10(9-16-5)6-13-7-11(14)8-15-12(2,3)4/h10-11,13-14H,6-9H2,1-5H3
InChIKeyAPMRYLPGMSNBFQ-UHFFFAOYSA-N
XLogP1.75
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 63966951) is 1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CSCC(C)CNCC(O)COC(C)(C)C.
What is the InChIKey of 1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is APMRYLPGMSNBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-10(9-16-5)6-13-7-11(14)8-15-12(2,3)4/h10-11,13-14H,6-9H2,1-5H3.
What are the key properties of 1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 249.42 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-methylsulfanylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 63966951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).