5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium

C26H49N3OS3 — CID 50994993

IUPAC5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium
SMILESC=CC1CCC(O)C(Sc2nnc([S-])s2)C1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C10H14N2OS3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6-3-4-7(13)8(5-6)15-10-12-11-9(14)16-10/h5-16H2,1-4H3;2,6-8,13H,1,3-5H2,(H,11,14)/q+1;/p-1
InChIKeyLZNHZUDITLSXMM-UHFFFAOYSA-M
MW515.90 g/mol
LogP7.26
Rot. Bonds15

About 5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium

5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium (PubChem CID 50994993) has the molecular formula C26H49N3OS3 and a molecular weight of 515.90 g/mol. Its IUPAC name is 5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium.

Molecular Properties

Compound Name5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium
PubChem CID50994993
Molecular FormulaC26H49N3OS3
Molecular Weight515.90 g/mol
Exact Mass515.30
IUPAC Name5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium
SMILESC=CC1CCC(O)C(Sc2nnc([S-])s2)C1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C10H14N2OS3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6-3-4-7(13)8(5-6)15-10-12-11-9(14)16-10/h5-16H2,1-4H3;2,6-8,13H,1,3-5H2,(H,11,14)/q+1;/p-1
InChIKeyLZNHZUDITLSXMM-UHFFFAOYSA-M
XLogP7.26
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.90
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate
CID 54762057
benzenethiolate;tetrabutylazanium
CID 11772529
trans-(1R,2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-ol
CID 93317597
silane;tetrabutylazanium;fluoride
CID 174896730
trans-(1R,2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]cycloheptan-1-ol
CID 176892176
dibutyl-octadecyl-prop-2-enylazanium
CID 87194444
(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol
CID 4689343
4-ethenyl-2-methoxycyclohexan-1-ol
CID 118659560
tetrabutylazanium;trimethyl(sulfido)silane
CID 88876786
pentyl-tris(prop-2-enyl)azanium
CID 87393488
tributyl(prop-2-enyl)azanium chloride
CID 3024222
dibutyl-dodecyl-prop-2-enylazanium bromide
CID 22348531

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium?
The IUPAC name of 5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium (CID 50994993) is 5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium.
What is the SMILES notation for 5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium?
The canonical SMILES for 5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium is C=CC1CCC(O)C(Sc2nnc([S-])s2)C1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium?
The InChIKey is LZNHZUDITLSXMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C10H14N2OS3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6-3-4-7(13)8(5-6)15-10-12-11-9(14)16-10/h5-16H2,1-4H3;2,6-8,13H,1,3-5H2,(H,11,14)/q+1;/p-1.
What are the key properties of 5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium?
5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium has a molecular weight of 515.90 g/mol, XLogP of 7.26, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethenyl-2-hydroxycyclohexyl)sulfanyl-1,3,4-thiadiazole-2-thiolate;tetrabutylazanium is sourced from PubChem (CID 50994993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).