3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione

C9H14N2O3S — CID 66148436

IUPAC3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CC1COCCO1
InChIInChI=1S/C9H14N2O3S/c12-5-7-3-10-9(15)11(7)4-8-6-13-1-2-14-8/h3,8,12H,1-2,4-6H2,(H,10,15)
InChIKeySSYMQKDTCIFCMW-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.45
Rot. Bonds3

About 3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione

3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66148436) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66148436
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CC1COCCO1
InChIInChI=1S/C9H14N2O3S/c12-5-7-3-10-9(15)11(7)4-8-6-13-1-2-14-8/h3,8,12H,1-2,4-6H2,(H,10,15)
InChIKeySSYMQKDTCIFCMW-UHFFFAOYSA-N
XLogP0.45
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66148436) is 3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1CC1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is SSYMQKDTCIFCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c12-5-7-3-10-9(15)11(7)4-8-6-13-1-2-14-8/h3,8,12H,1-2,4-6H2,(H,10,15).
What are the key properties of 3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 230.29 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66148436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).