2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol

C12H21NO2S — CID 107784664

IUPAC2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol
SMILESCCC(N)(CO)CCCSc1ccoc1C
InChIInChI=1S/C12H21NO2S/c1-3-12(13,9-14)6-4-8-16-11-5-7-15-10(11)2/h5,7,14H,3-4,6,8-9,13H2,1-2H3
InChIKeyCODNTEWYZTUKOU-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.56
Rot. Bonds7

About 2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol

2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol (PubChem CID 107784664) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol.

Molecular Properties

Compound Name2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol
PubChem CID107784664
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol
SMILESCCC(N)(CO)CCCSc1ccoc1C
InChIInChI=1S/C12H21NO2S/c1-3-12(13,9-14)6-4-8-16-11-5-7-15-10(11)2/h5,7,14H,3-4,6,8-9,13H2,1-2H3
InChIKeyCODNTEWYZTUKOU-UHFFFAOYSA-N
XLogP2.56
TPSA59.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol?
The IUPAC name of 2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol (CID 107784664) is 2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol.
What is the SMILES notation for 2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol?
The canonical SMILES for 2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol is CCC(N)(CO)CCCSc1ccoc1C.
What is the InChIKey of 2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol?
The InChIKey is CODNTEWYZTUKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-3-12(13,9-14)6-4-8-16-11-5-7-15-10(11)2/h5,7,14H,3-4,6,8-9,13H2,1-2H3.
What are the key properties of 2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol?
2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol has a molecular weight of 243.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-5-(2-methylfuran-3-yl)sulfanylpentan-1-ol is sourced from PubChem (CID 107784664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).