5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione

C13H22N2OS — CID 2763330

IUPAC5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCCCCC1CCC(c2n[nH]c(=S)o2)CC1
InChIInChI=1S/C13H22N2OS/c1-2-3-4-5-10-6-8-11(9-7-10)12-14-15-13(17)16-12/h10-11H,2-9H2,1H3,(H,15,17)
InChIKeyHWQQUVXVUDIVHG-UHFFFAOYSA-N
MW254.40 g/mol
LogP4.59
Rot. Bonds5

About 5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione

5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2763330) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID2763330
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCCCCC1CCC(c2n[nH]c(=S)o2)CC1
InChIInChI=1S/C13H22N2OS/c1-2-3-4-5-10-6-8-11(9-7-10)12-14-15-13(17)16-12/h10-11H,2-9H2,1H3,(H,15,17)
InChIKeyHWQQUVXVUDIVHG-UHFFFAOYSA-N
XLogP4.59
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexane;pentylcyclopropane
CID 159592467
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
2-(4-butylcyclohexyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 43164921
azane;hexylcyclopropane
CID 135322230
4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione
CID 3708877
2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole
CID 15597091
5-(4-butylcyclohexyl)-3-cyclopropyl-1H-1,2,4-triazole
CID 61338878
2-(4-butylcyclohexyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 43513173
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione (CID 2763330) is 5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione is CCCCCC1CCC(c2n[nH]c(=S)o2)CC1.
What is the InChIKey of 5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is HWQQUVXVUDIVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-2-3-4-5-10-6-8-11(9-7-10)12-14-15-13(17)16-12/h10-11H,2-9H2,1H3,(H,15,17).
What are the key properties of 5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione?
5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 254.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2763330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).