(2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol

C9H16N2O3S — CID 40613083

IUPAC(2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol
SMILESCn1ccnc1SC[C@@H](O)COCCO
InChIInChI=1S/C9H16N2O3S/c1-11-3-2-10-9(11)15-7-8(13)6-14-5-4-12/h2-3,8,12-13H,4-7H2,1H3/t8-/m0/s1
InChIKeyYFHLWLOMHPEAOL-QMMMGPOBSA-N
MW232.30 g/mol
LogP-0.12
Rot. Bonds7

About (2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol

(2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol (PubChem CID 40613083) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is (2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol
PubChem CID40613083
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name(2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol
SMILESCn1ccnc1SC[C@@H](O)COCCO
InChIInChI=1S/C9H16N2O3S/c1-11-3-2-10-9(11)15-7-8(13)6-14-5-4-12/h2-3,8,12-13H,4-7H2,1H3/t8-/m0/s1
InChIKeyYFHLWLOMHPEAOL-QMMMGPOBSA-N
XLogP-0.12
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40553895
1-(1-methylimidazol-2-yl)sulfanyl-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110879206
4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 94184578
1-(1-methylimidazol-2-yl)sulfanylpropan-2-amine
CID 64621367
1-(3,5-dimethylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanol
CID 111476226
1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264136
1-methoxy-3-(1-methylimidazol-2-yl)sulfanyl-N-propylpropan-2-amine
CID 107511250
1-butoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264068
1-butoxy-3-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 107264437
2-[2-(1-methylimidazol-2-yl)ethoxy]ethanol
CID 90045312
N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40704801
1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole
CID 11837105

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol?
The IUPAC name of (2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol (CID 40613083) is (2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol is Cn1ccnc1SC[C@@H](O)COCCO.
What is the InChIKey of (2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol?
The InChIKey is YFHLWLOMHPEAOL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-11-3-2-10-9(11)15-7-8(13)6-14-5-4-12/h2-3,8,12-13H,4-7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol?
(2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol has a molecular weight of 232.30 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 40613083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).