3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol

C11H19NO2S — CID 66103474

IUPAC3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol
SMILESCc1ccc(C(CN)SC(C)CCO)o1
InChIInChI=1S/C11H19NO2S/c1-8-3-4-10(14-8)11(7-12)15-9(2)5-6-13/h3-4,9,11,13H,5-7,12H2,1-2H3
InChIKeyXXWSGMDYUJVBRA-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.09
Rot. Bonds6

About 3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol

3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol (PubChem CID 66103474) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol
PubChem CID66103474
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol
SMILESCc1ccc(C(CN)SC(C)CCO)o1
InChIInChI=1S/C11H19NO2S/c1-8-3-4-10(14-8)11(7-12)15-9(2)5-6-13/h3-4,9,11,13H,5-7,12H2,1-2H3
InChIKeyXXWSGMDYUJVBRA-UHFFFAOYSA-N
XLogP2.09
TPSA59.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol?
The IUPAC name of 3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol (CID 66103474) is 3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol is Cc1ccc(C(CN)SC(C)CCO)o1.
What is the InChIKey of 3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol?
The InChIKey is XXWSGMDYUJVBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-8-3-4-10(14-8)11(7-12)15-9(2)5-6-13/h3-4,9,11,13H,5-7,12H2,1-2H3.
What are the key properties of 3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol?
3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol has a molecular weight of 229.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(5-methylfuran-2-yl)ethyl]sulfanylbutan-1-ol is sourced from PubChem (CID 66103474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).