(1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium

C10H18NO2S+ — CID 7836003

IUPAC(1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccc(C[NH2+]C(C)(CO)CO)s1
InChIInChI=1S/C10H17NO2S/c1-8-3-4-9(14-8)5-11-10(2,6-12)7-13/h3-4,11-13H,5-7H2,1-2H3/p+1
InChIKeyRGOYYUMXSZWUNA-UHFFFAOYSA-O
MW216.33 g/mol
LogP-0.14
Rot. Bonds5

About (1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium

(1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium (PubChem CID 7836003) has the molecular formula C10H18NO2S+ and a molecular weight of 216.33 g/mol. Its IUPAC name is (1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name(1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium
PubChem CID7836003
Molecular FormulaC10H18NO2S+
Molecular Weight216.33 g/mol
Exact Mass216.11
IUPAC Name(1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccc(C[NH2+]C(C)(CO)CO)s1
InChIInChI=1S/C10H17NO2S/c1-8-3-4-9(14-8)5-11-10(2,6-12)7-13/h3-4,11-13H,5-7H2,1-2H3/p+1
InChIKeyRGOYYUMXSZWUNA-UHFFFAOYSA-O
XLogP-0.14
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium?
The IUPAC name of (1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium (CID 7836003) is (1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium.
What is the SMILES notation for (1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium?
The canonical SMILES for (1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium is Cc1ccc(C[NH2+]C(C)(CO)CO)s1.
What is the InChIKey of (1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium?
The InChIKey is RGOYYUMXSZWUNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17NO2S/c1-8-3-4-9(14-8)5-11-10(2,6-12)7-13/h3-4,11-13H,5-7H2,1-2H3/p+1.
What are the key properties of (1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium?
(1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium has a molecular weight of 216.33 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 7836003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).