1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol

C13H21NO2S — CID 64660519

IUPAC1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol
SMILESCCOCC(O)CSc1cccc(C(C)N)c1
InChIInChI=1S/C13H21NO2S/c1-3-16-8-12(15)9-17-13-6-4-5-11(7-13)10(2)14/h4-7,10,12,15H,3,8-9,14H2,1-2H3
InChIKeyCREVXBJNVLKEFC-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.20
Rot. Bonds7

About 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol

1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol (PubChem CID 64660519) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol
PubChem CID64660519
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol
SMILESCCOCC(O)CSc1cccc(C(C)N)c1
InChIInChI=1S/C13H21NO2S/c1-3-16-8-12(15)9-17-13-6-4-5-11(7-13)10(2)14/h4-7,10,12,15H,3,8-9,14H2,1-2H3
InChIKeyCREVXBJNVLKEFC-UHFFFAOYSA-N
XLogP2.20
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 107264416
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CID 63933591
1-[3-(1-hydroxyethyl)phenyl]sulfanyl-3-propan-2-yloxypropan-2-ol
CID 64665099
1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol
CID 79566648
1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine
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2-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylacetamide
CID 64662744
1-ethoxy-3-phenylsulfanylpropan-2-amine
CID 79573957
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 63987420
1-(3-fluorophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 79566382
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409
1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol
CID 106993054

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol (CID 64660519) is 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol is CCOCC(O)CSc1cccc(C(C)N)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol?
The InChIKey is CREVXBJNVLKEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-16-8-12(15)9-17-13-6-4-5-11(7-13)10(2)14/h4-7,10,12,15H,3,8-9,14H2,1-2H3.
What are the key properties of 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol?
1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol has a molecular weight of 255.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]sulfanyl-3-ethoxypropan-2-ol is sourced from PubChem (CID 64660519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).