3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol

C8H14N2O2S — CID 79682198

IUPAC3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol
SMILESCn1cncc1CSCC(O)CO
InChIInChI=1S/C8H14N2O2S/c1-10-6-9-2-7(10)4-13-5-8(12)3-11/h2,6,8,11-12H,3-5H2,1H3
InChIKeyYVRNVLSAPZTFTO-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.01
Rot. Bonds5

About 3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol

3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol (PubChem CID 79682198) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol
PubChem CID79682198
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol
SMILESCn1cncc1CSCC(O)CO
InChIInChI=1S/C8H14N2O2S/c1-10-6-9-2-7(10)4-13-5-8(12)3-11/h2,6,8,11-12H,3-5H2,1H3
InChIKeyYVRNVLSAPZTFTO-UHFFFAOYSA-N
XLogP0.01
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine
CID 66222518
2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol
CID 66117929
2-[(3-methylimidazol-4-yl)methylamino]propan-1-ol
CID 66117228
3-(3-methylimidazol-4-yl)propan-1-ol
CID 45087839
(2R)-2-[(3-methylimidazol-4-yl)methyl]pent-3-yn-1-ol
CID 67909048
2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
CID 62998061
(2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
CID 104980400
1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole
CID 167992330
1-[methyl-[(3-methylimidazol-4-yl)methyl]amino]propan-2-ol
CID 66141772
4-[(3-methylimidazol-4-yl)methylsulfanyl]pyridin-3-amine
CID 66142138
5-[(3,5-dichlorophenyl)sulfanylmethyl]-1-methylimidazole
CID 166231765
(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
CID 83193799

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol (CID 79682198) is 3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol is Cn1cncc1CSCC(O)CO.
What is the InChIKey of 3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol?
The InChIKey is YVRNVLSAPZTFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-10-6-9-2-7(10)4-13-5-8(12)3-11/h2,6,8,11-12H,3-5H2,1H3.
What are the key properties of 3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol?
3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol has a molecular weight of 202.28 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylimidazol-4-yl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).