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

C10H17N3O3S — CID 107065689

IUPAC1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(CC(O)C2CCCCS2(=O)=O)nn1
InChIInChI=1S/C10H17N3O3S/c1-13-7-8(11-12-13)6-9(14)10-4-2-3-5-17(10,15)16/h7,9-10,14H,2-6H2,1H3
InChIKeyHMGOYSXBYOCTLF-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.31
Rot. Bonds3

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

1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol (PubChem CID 107065689) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
PubChem CID107065689
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(CC(O)C2CCCCS2(=O)=O)nn1
InChIInChI=1S/C10H17N3O3S/c1-13-7-8(11-12-13)6-9(14)10-4-2-3-5-17(10,15)16/h7,9-10,14H,2-6H2,1H3
InChIKeyHMGOYSXBYOCTLF-UHFFFAOYSA-N
XLogP-0.31
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064052
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
1-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107065641
2-cyclopentyl-3-(1-methyltriazol-4-yl)propanoic acid
CID 107045186
2-cyclopentyl-3-(1-methyltriazol-4-yl)propan-1-ol
CID 107057890
2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
CID 104522099
2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107045098
(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337
1-[1-hydroxy-2-(1-methyltriazol-4-yl)ethyl]cycloheptan-1-ol
CID 107048234
1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025549

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol (CID 107065689) is 1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol is Cn1cc(CC(O)C2CCCCS2(=O)=O)nn1.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
The InChIKey is HMGOYSXBYOCTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-13-7-8(11-12-13)6-9(14)10-4-2-3-5-17(10,15)16/h7,9-10,14H,2-6H2,1H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol?
1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol has a molecular weight of 259.33 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol is sourced from PubChem (CID 107065689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).