1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol

C12H21NO2S — CID 107784729

IUPAC1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol
SMILESCc1occc1SCCCCC(C)(O)CN
InChIInChI=1S/C12H21NO2S/c1-10-11(5-7-15-10)16-8-4-3-6-12(2,14)9-13/h5,7,14H,3-4,6,8-9,13H2,1-2H3
InChIKeyXOADWYODTBOEGA-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.56
Rot. Bonds7

About 1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol

1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol (PubChem CID 107784729) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol.

Molecular Properties

Compound Name1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol
PubChem CID107784729
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol
SMILESCc1occc1SCCCCC(C)(O)CN
InChIInChI=1S/C12H21NO2S/c1-10-11(5-7-15-10)16-8-4-3-6-12(2,14)9-13/h5,7,14H,3-4,6,8-9,13H2,1-2H3
InChIKeyXOADWYODTBOEGA-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 1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol?
The IUPAC name of 1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol (CID 107784729) is 1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol.
What is the SMILES notation for 1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol?
The canonical SMILES for 1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol is Cc1occc1SCCCCC(C)(O)CN.
What is the InChIKey of 1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol?
The InChIKey is XOADWYODTBOEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-10-11(5-7-15-10)16-8-4-3-6-12(2,14)9-13/h5,7,14H,3-4,6,8-9,13H2,1-2H3.
What are the key properties of 1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol?
1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-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 1-amino-2-methyl-6-(2-methylfuran-3-yl)sulfanylhexan-2-ol is sourced from PubChem (CID 107784729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).