[(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium

C10H18NOS+ — CID 7827078

IUPAC[(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium
SMILESCC[C@@H](CO)[NH2+]Cc1ccc(C)s1
InChIInChI=1S/C10H17NOS/c1-3-9(7-12)11-6-10-5-4-8(2)13-10/h4-5,9,11-12H,3,6-7H2,1-2H3/p+1/t9-/m0/s1
InChIKeyADXRTVOBINTIFG-VIFPVBQESA-O
MW200.33 g/mol
LogP0.89
Rot. Bonds5

About [(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium

[(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium (PubChem CID 7827078) has the molecular formula C10H18NOS+ and a molecular weight of 200.33 g/mol. Its IUPAC name is [(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium
PubChem CID7827078
Molecular FormulaC10H18NOS+
Molecular Weight200.33 g/mol
Exact Mass200.11
IUPAC Name[(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium
SMILESCC[C@@H](CO)[NH2+]Cc1ccc(C)s1
InChIInChI=1S/C10H17NOS/c1-3-9(7-12)11-6-10-5-4-8(2)13-10/h4-5,9,11-12H,3,6-7H2,1-2H3/p+1/t9-/m0/s1
InChIKeyADXRTVOBINTIFG-VIFPVBQESA-O
XLogP0.89
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium?
The IUPAC name of [(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium (CID 7827078) is [(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium.
What is the SMILES notation for [(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium?
The canonical SMILES for [(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium is CC[C@@H](CO)[NH2+]Cc1ccc(C)s1.
What is the InChIKey of [(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium?
The InChIKey is ADXRTVOBINTIFG-VIFPVBQESA-O. The full InChI is InChI=1S/C10H17NOS/c1-3-9(7-12)11-6-10-5-4-8(2)13-10/h4-5,9,11-12H,3,6-7H2,1-2H3/p+1/t9-/m0/s1.
What are the key properties of [(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium?
[(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium has a molecular weight of 200.33 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 7827078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).