phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate

C14H12N2O4S3 — CID 38924145

IUPACphenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate
SMILESO=S(=O)(CCSc1nnc(-c2cccs2)o1)Oc1ccccc1
InChIInChI=1S/C14H12N2O4S3/c17-23(18,20-11-5-2-1-3-6-11)10-9-22-14-16-15-13(19-14)12-7-4-8-21-12/h1-8H,9-10H2
InChIKeyZMCWAKMQAOQZAH-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.30
Rot. Bonds7

About phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate

phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate (PubChem CID 38924145) has the molecular formula C14H12N2O4S3 and a molecular weight of 368.46 g/mol. Its IUPAC name is phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate
PubChem CID38924145
Molecular FormulaC14H12N2O4S3
Molecular Weight368.46 g/mol
Exact Mass368.00
IUPAC Namephenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate
SMILESO=S(=O)(CCSc1nnc(-c2cccs2)o1)Oc1ccccc1
InChIInChI=1S/C14H12N2O4S3/c17-23(18,20-11-5-2-1-3-6-11)10-9-22-14-16-15-13(19-14)12-7-4-8-21-12/h1-8H,9-10H2
InChIKeyZMCWAKMQAOQZAH-UHFFFAOYSA-N
XLogP3.30
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-phenoxyphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 112786196
2-(2-methylsulfonylethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 47096897
1-phenylmethoxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51073499
2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30777574
N-benzhydryl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2083119
N-naphthalen-2-yl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981801
N,N-dimethyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981720
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 39531741
N-benzhydryl-N-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 35795719
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 35525962
methyl 2,2-dimethyl-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 79629245
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic acid
CID 43092573

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate?
The IUPAC name of phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate (CID 38924145) is phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate?
The canonical SMILES for phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate is O=S(=O)(CCSc1nnc(-c2cccs2)o1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate?
The InChIKey is ZMCWAKMQAOQZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S3/c17-23(18,20-11-5-2-1-3-6-11)10-9-22-14-16-15-13(19-14)12-7-4-8-21-12/h1-8H,9-10H2.
What are the key properties of phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate?
phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate has a molecular weight of 368.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanesulfonate is sourced from PubChem (CID 38924145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).