(5-methyl-1H-imidazol-2-yl)sulfanylmethanol

C5H8N2OS — CID 19031058

IUPAC(5-methyl-1H-imidazol-2-yl)sulfanylmethanol
SMILESCc1cnc(SCO)[nH]1
InChIInChI=1S/C5H8N2OS/c1-4-2-6-5(7-4)9-3-8/h2,8H,3H2,1H3,(H,6,7)
InChIKeyMRGAKUBYAOEOBX-UHFFFAOYSA-N
MW144.20 g/mol
LogP0.76
Rot. Bonds2

About (5-methyl-1H-imidazol-2-yl)sulfanylmethanol

(5-methyl-1H-imidazol-2-yl)sulfanylmethanol (PubChem CID 19031058) has the molecular formula C5H8N2OS and a molecular weight of 144.20 g/mol. Its IUPAC name is (5-methyl-1H-imidazol-2-yl)sulfanylmethanol.

Molecular Properties

Compound Name(5-methyl-1H-imidazol-2-yl)sulfanylmethanol
PubChem CID19031058
Molecular FormulaC5H8N2OS
Molecular Weight144.20 g/mol
Exact Mass144.04
IUPAC Name(5-methyl-1H-imidazol-2-yl)sulfanylmethanol
SMILESCc1cnc(SCO)[nH]1
InChIInChI=1S/C5H8N2OS/c1-4-2-6-5(7-4)9-3-8/h2,8H,3H2,1H3,(H,6,7)
InChIKeyMRGAKUBYAOEOBX-UHFFFAOYSA-N
XLogP0.76
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-imidazol-2-yl)sulfanylmethanol?
The IUPAC name of (5-methyl-1H-imidazol-2-yl)sulfanylmethanol (CID 19031058) is (5-methyl-1H-imidazol-2-yl)sulfanylmethanol.
What is the SMILES notation for (5-methyl-1H-imidazol-2-yl)sulfanylmethanol?
The canonical SMILES for (5-methyl-1H-imidazol-2-yl)sulfanylmethanol is Cc1cnc(SCO)[nH]1.
What is the InChIKey of (5-methyl-1H-imidazol-2-yl)sulfanylmethanol?
The InChIKey is MRGAKUBYAOEOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2OS/c1-4-2-6-5(7-4)9-3-8/h2,8H,3H2,1H3,(H,6,7).
What are the key properties of (5-methyl-1H-imidazol-2-yl)sulfanylmethanol?
(5-methyl-1H-imidazol-2-yl)sulfanylmethanol has a molecular weight of 144.20 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-imidazol-2-yl)sulfanylmethanol is sourced from PubChem (CID 19031058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).