2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid

C10H10N2O2S2 — CID 66972699

IUPAC2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid
SMILESO=S(O)CCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C10H10N2O2S2/c13-16(14)7-6-9-11-12-10(15-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)
InChIKeyVVWPUHGJHDPHTA-UHFFFAOYSA-N
MW254.34 g/mol
LogP1.97
Rot. Bonds4

About 2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid

2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid (PubChem CID 66972699) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid.

Molecular Properties

Compound Name2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid
PubChem CID66972699
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Name2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid
SMILESO=S(O)CCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C10H10N2O2S2/c13-16(14)7-6-9-11-12-10(15-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)
InChIKeyVVWPUHGJHDPHTA-UHFFFAOYSA-N
XLogP1.97
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]benzamide
CID 110873740
2,5-diphenyl-1,3,4-thiadiazole;ethane
CID 91287482
2,5-bis(4-phenylphenyl)-1,3,4-thiadiazole
CID 122206222
3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol
CID 75509114
2,6-dihydroxy-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]benzamide
CID 154751637
3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82133268
3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 35567569
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole
CID 75509124
methyl 2,2-dimethyl-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoate
CID 146108423
5-phenyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 31535225
ethane;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole
CID 145125829
6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]pyridazine-3-carboxamide
CID 133379878

Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid?
The IUPAC name of 2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid (CID 66972699) is 2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid.
What is the SMILES notation for 2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid?
The canonical SMILES for 2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid is O=S(O)CCc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid?
The InChIKey is VVWPUHGJHDPHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c13-16(14)7-6-9-11-12-10(15-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14).
What are the key properties of 2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid?
2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid has a molecular weight of 254.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanesulfinic acid is sourced from PubChem (CID 66972699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).