2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole

C10H9N3O4S3 — CID 2228043

IUPAC2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C10H9N3O4S3/c1-6-11-12-10(18-6)19-9-4-3-7(20(2,16)17)5-8(9)13(14)15/h3-5H,1-2H3
InChIKeyIYFORJYPUUZTIG-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.31
Rot. Bonds4

About 2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole

2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole (PubChem CID 2228043) has the molecular formula C10H9N3O4S3 and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
PubChem CID2228043
Molecular FormulaC10H9N3O4S3
Molecular Weight331.40 g/mol
Exact Mass330.98
IUPAC Name2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C10H9N3O4S3/c1-6-11-12-10(18-6)19-9-4-3-7(20(2,16)17)5-8(9)13(14)15/h3-5H,1-2H3
InChIKeyIYFORJYPUUZTIG-UHFFFAOYSA-N
XLogP2.31
TPSA103.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione
CID 4019990
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 2229917
5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 18208957
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 2569829
2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 55100944
(1R)-1-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 103942461
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrobenzaldehyde
CID 114057943
N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 133413670
2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 18191272
5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine
CID 24525953

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole (CID 2228043) is 2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole is Cc1nnc(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])s1.
What is the InChIKey of 2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The InChIKey is IYFORJYPUUZTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S3/c1-6-11-12-10(18-6)19-9-4-3-7(20(2,16)17)5-8(9)13(14)15/h3-5H,1-2H3.
What are the key properties of 2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole has a molecular weight of 331.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 2228043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).