1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol

C9H15N3OS2 — CID 107047995

IUPAC1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(CC(O)C2CSCCS2)nn1
InChIInChI=1S/C9H15N3OS2/c1-12-5-7(10-11-12)4-8(13)9-6-14-2-3-15-9/h5,8-9,13H,2-4,6H2,1H3
InChIKeyIIHIMXLLAGUAMZ-UHFFFAOYSA-N
MW245.37 g/mol
LogP0.57
Rot. Bonds3

About 1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol

1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol (PubChem CID 107047995) has the molecular formula C9H15N3OS2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
PubChem CID107047995
Molecular FormulaC9H15N3OS2
Molecular Weight245.37 g/mol
Exact Mass245.07
IUPAC Name1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(CC(O)C2CSCCS2)nn1
InChIInChI=1S/C9H15N3OS2/c1-12-5-7(10-11-12)4-8(13)9-6-14-2-3-15-9/h5,8-9,13H,2-4,6H2,1H3
InChIKeyIIHIMXLLAGUAMZ-UHFFFAOYSA-N
XLogP0.57
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,4-dithian-2-yl)-2-(thiadiazol-4-yl)ethanol
CID 130550371
1-cyclobutyl-2-(1-methyltriazol-4-yl)ethanol
CID 107046208
2-(1-methyltriazol-4-yl)-1-(oxan-4-yl)ethanol
CID 107045995
1-(4-methylcyclohexyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107046119
(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337
1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107065689
N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166795
1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047386
2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058357
N-ethyl-2-(1-methyltriazol-4-yl)-1-(1,4-oxathian-2-yl)ethanamine
CID 107050253
1-(1-methyltriazol-4-yl)pentan-2-ol
CID 107045999
1-(cyclopropylamino)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107057618

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The IUPAC name of 1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol (CID 107047995) is 1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The canonical SMILES for 1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol is Cn1cc(CC(O)C2CSCCS2)nn1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The InChIKey is IIHIMXLLAGUAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS2/c1-12-5-7(10-11-12)4-8(13)9-6-14-2-3-15-9/h5,8-9,13H,2-4,6H2,1H3.
What are the key properties of 1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol has a molecular weight of 245.37 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanol is sourced from PubChem (CID 107047995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).