1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol

C16H27NO3S — CID 106993054

IUPAC1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol
SMILESCNC(C)c1cccc(SCC(O)COC(C)COC)c1
InChIInChI=1S/C16H27NO3S/c1-12(9-19-4)20-10-15(18)11-21-16-7-5-6-14(8-16)13(2)17-3/h5-8,12-13,15,17-18H,9-11H2,1-4H3
InChIKeyPGSCNIICRCQLOD-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.47
Rot. Bonds10

About 1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol

1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol (PubChem CID 106993054) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol
PubChem CID106993054
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol
SMILESCNC(C)c1cccc(SCC(O)COC(C)COC)c1
InChIInChI=1S/C16H27NO3S/c1-12(9-19-4)20-10-15(18)11-21-16-7-5-6-14(8-16)13(2)17-3/h5-8,12-13,15,17-18H,9-11H2,1-4H3
InChIKeyPGSCNIICRCQLOD-UHFFFAOYSA-N
XLogP2.47
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1-hydroxyethyl)phenyl]sulfanyl-3-propan-2-yloxypropan-2-ol
CID 64665099
1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992332
1-[3-[2-(2-methoxyethoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 64663152
1-[3-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 103184258
1-(2-fluorophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992357
4-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 64661544
1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 63987420
1-(3-fluorophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 79566382
N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
CID 106458178
1-(2,5-difluorophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992404
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486
N-methyl-1-(3-pentylsulfanylphenyl)ethanamine
CID 64663527

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol?
The IUPAC name of 1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol (CID 106993054) is 1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol is CNC(C)c1cccc(SCC(O)COC(C)COC)c1.
What is the InChIKey of 1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol?
The InChIKey is PGSCNIICRCQLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-12(9-19-4)20-10-15(18)11-21-16-7-5-6-14(8-16)13(2)17-3/h5-8,12-13,15,17-18H,9-11H2,1-4H3.
What are the key properties of 1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol?
1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol has a molecular weight of 313.46 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 106993054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).