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

C13H18N2O2S2 — CID 79965609

IUPAC2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESO=C1CCCCCC1c1nc(C2CSCCS2)no1
InChIInChI=1S/C13H18N2O2S2/c16-10-5-3-1-2-4-9(10)13-14-12(15-17-13)11-8-18-6-7-19-11/h9,11H,1-8H2
InChIKeySRHAEKAKTIDADR-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.21
Rot. Bonds2

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

2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (PubChem CID 79965609) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
PubChem CID79965609
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESO=C1CCCCCC1c1nc(C2CSCCS2)no1
InChIInChI=1S/C13H18N2O2S2/c16-10-5-3-1-2-4-9(10)13-14-12(15-17-13)11-8-18-6-7-19-11/h9,11H,1-8H2
InChIKeySRHAEKAKTIDADR-UHFFFAOYSA-N
XLogP3.21
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 80639037
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 103346896
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 113299892
3-[(2R)-1,4-dithian-2-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 100689851
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201621
(1S,6R)-6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 104963077
6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 79971472
2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116808740
2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116780274
1-[5-(1,4-dithian-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862491
2-[3-(2,4-dimethylpentan-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 114282134
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 112753696

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The IUPAC name of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (CID 79965609) is 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.
What is the SMILES notation for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The canonical SMILES for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is O=C1CCCCCC1c1nc(C2CSCCS2)no1.
What is the InChIKey of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The InChIKey is SRHAEKAKTIDADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c16-10-5-3-1-2-4-9(10)13-14-12(15-17-13)11-8-18-6-7-19-11/h9,11H,1-8H2.
What are the key properties of 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one has a molecular weight of 298.43 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is sourced from PubChem (CID 79965609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).