ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol

C11H14N2OS2 — CID 166491662

IUPACethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
SMILESCC.CSc1nnc(-c2ccc(S)cc2)o1
InChIInChI=1S/C9H8N2OS2.C2H6/c1-14-9-11-10-8(12-9)6-2-4-7(13)5-3-6;1-2/h2-5,13H,1H3;1-2H3
InChIKeyDYHGOCGCYFEAPX-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.77
Rot. Bonds2

About ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol

ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol (PubChem CID 166491662) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol.

Molecular Properties

Compound Nameethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
PubChem CID166491662
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Nameethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
SMILESCC.CSc1nnc(-c2ccc(S)cc2)o1
InChIInChI=1S/C9H8N2OS2.C2H6/c1-14-9-11-10-8(12-9)6-2-4-7(13)5-3-6;1-2/h2-5,13H,1H3;1-2H3
InChIKeyDYHGOCGCYFEAPX-UHFFFAOYSA-N
XLogP3.77
TPSA38.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
CID 166491663
ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzamide
CID 177180387
2-(3-bromophenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 82488242
tert-butyl N-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]carbamate
CID 84818701
2-(2-methylphenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 19060529
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151
2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 140843380
ethane;2-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 144770943
2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 155520718
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 82044382
2-tert-butylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 166005373

Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol?
The IUPAC name of ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol (CID 166491662) is ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol.
What is the SMILES notation for ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol?
The canonical SMILES for ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol is CC.CSc1nnc(-c2ccc(S)cc2)o1.
What is the InChIKey of ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol?
The InChIKey is DYHGOCGCYFEAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2.C2H6/c1-14-9-11-10-8(12-9)6-2-4-7(13)5-3-6;1-2/h2-5,13H,1H3;1-2H3.
What are the key properties of ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol?
ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol has a molecular weight of 254.38 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol is sourced from PubChem (CID 166491662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).