[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol

C10H10N2O3S2 — CID 170081196

IUPAC[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol
SMILESCS(=O)(=O)c1nnc(-c2ccc(CS)cc2)o1
InChIInChI=1S/C10H10N2O3S2/c1-17(13,14)10-12-11-9(15-10)8-4-2-7(6-16)3-5-8/h2-5,16H,6H2,1H3
InChIKeySXBRUYTXTOSAAI-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.57
Rot. Bonds3

About [4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol

[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol (PubChem CID 170081196) has the molecular formula C10H10N2O3S2 and a molecular weight of 270.34 g/mol. Its IUPAC name is [4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol.

Molecular Properties

Compound Name[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol
PubChem CID170081196
Molecular FormulaC10H10N2O3S2
Molecular Weight270.34 g/mol
Exact Mass270.01
IUPAC Name[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol
SMILESCS(=O)(=O)c1nnc(-c2ccc(CS)cc2)o1
InChIInChI=1S/C10H10N2O3S2/c1-17(13,14)10-12-11-9(15-10)8-4-2-7(6-16)3-5-8/h2-5,16H,6H2,1H3
InChIKeySXBRUYTXTOSAAI-UHFFFAOYSA-N
XLogP1.57
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole
CID 4739110
2-(3,4-dichlorophenyl)-5-methylsulfonyl-1,3,4-oxadiazole
CID 73212123
N-[5-(4-propylphenyl)-1,3,4-oxadiazol-2-yl]methanesulfonamide
CID 58960402
4-methyl-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide
CID 170019136
2-(4-methylphenyl)-5-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole
CID 138670553
1-(4-methylphenyl)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]methanesulfonamide
CID 9188300
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-pyrrolidin-1-ylethanone
CID 5110109
3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid
CID 135381824
2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole
CID 56957991
2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]ethanamine
CID 82469844
N-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138508
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 5080102

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol?
The IUPAC name of [4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol (CID 170081196) is [4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol.
What is the SMILES notation for [4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol?
The canonical SMILES for [4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol is CS(=O)(=O)c1nnc(-c2ccc(CS)cc2)o1.
What is the InChIKey of [4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol?
The InChIKey is SXBRUYTXTOSAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S2/c1-17(13,14)10-12-11-9(15-10)8-4-2-7(6-16)3-5-8/h2-5,16H,6H2,1H3.
What are the key properties of [4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol?
[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol has a molecular weight of 270.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol is sourced from PubChem (CID 170081196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).