2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole

C11H11N3O2S3 — CID 25439389

IUPAC2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(S[C@@H](C)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H11N3O2S3/c1-7(18-11-13-12-10(17-2)19-11)8-4-3-5-9(6-8)14(15)16/h3-7H,1-2H3/t7-/m0/s1
InChIKeyUWFMSSQYTSSMMY-ZETCQYMHSA-N
MW313.43 g/mol
LogP4.02
Rot. Bonds5

About 2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole

2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole (PubChem CID 25439389) has the molecular formula C11H11N3O2S3 and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole
PubChem CID25439389
Molecular FormulaC11H11N3O2S3
Molecular Weight313.43 g/mol
Exact Mass313.00
IUPAC Name2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(S[C@@H](C)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H11N3O2S3/c1-7(18-11-13-12-10(17-2)19-11)8-4-3-5-9(6-8)14(15)16/h3-7H,1-2H3/t7-/m0/s1
InChIKeyUWFMSSQYTSSMMY-ZETCQYMHSA-N
XLogP4.02
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 9308412
2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448
2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438445
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2668654
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 46531374
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8959668
2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 18091401
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole (CID 25439389) is 2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole is CSc1nnc(S[C@@H](C)c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole?
The InChIKey is UWFMSSQYTSSMMY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11N3O2S3/c1-7(18-11-13-12-10(17-2)19-11)8-4-3-5-9(6-8)14(15)16/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of 2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole?
2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole has a molecular weight of 313.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 25439389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).