2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol

C14H22N2O2S2 — CID 115389023

IUPAC2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
SMILESCC1SCCSC1c1noc(C2CCCCCC2O)n1
InChIInChI=1S/C14H22N2O2S2/c1-9-12(20-8-7-19-9)13-15-14(18-16-13)10-5-3-2-4-6-11(10)17/h9-12,17H,2-8H2,1H3
InChIKeyMGCFULWRVOGIOY-UHFFFAOYSA-N
MW314.48 g/mol
LogP3.39
Rot. Bonds2

About 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol

2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol (PubChem CID 115389023) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
PubChem CID115389023
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
SMILESCC1SCCSC1c1noc(C2CCCCCC2O)n1
InChIInChI=1S/C14H22N2O2S2/c1-9-12(20-8-7-19-9)13-15-14(18-16-13)10-5-3-2-4-6-11(10)17/h9-12,17H,2-8H2,1H3
InChIKeyMGCFULWRVOGIOY-UHFFFAOYSA-N
XLogP3.39
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 103346919
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 113299892
5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689940
cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 114173548
5-(2,3-dihydro-1H-indol-2-yl)-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 115384981
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 104899275
[4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 104963876
2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483591
5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706880
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103467097
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 80621211
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 116732781

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
The IUPAC name of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol (CID 115389023) is 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol.
What is the SMILES notation for 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
The canonical SMILES for 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol is CC1SCCSC1c1noc(C2CCCCCC2O)n1.
What is the InChIKey of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
The InChIKey is MGCFULWRVOGIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-9-12(20-8-7-19-9)13-15-14(18-16-13)10-5-3-2-4-6-11(10)17/h9-12,17H,2-8H2,1H3.
What are the key properties of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol?
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol has a molecular weight of 314.48 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol is sourced from PubChem (CID 115389023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).