2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole

C9H7IN2S2 — CID 79205331

IUPAC2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
SMILESIc1nnc(CSc2ccccc2)s1
InChIInChI=1S/C9H7IN2S2/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyYWVUTOUKFFKAHT-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.43
Rot. Bonds3

About 2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole

2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole (PubChem CID 79205331) has the molecular formula C9H7IN2S2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
PubChem CID79205331
Molecular FormulaC9H7IN2S2
Molecular Weight334.21 g/mol
Exact Mass333.91
IUPAC Name2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
SMILESIc1nnc(CSc2ccccc2)s1
InChIInChI=1S/C9H7IN2S2/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyYWVUTOUKFFKAHT-UHFFFAOYSA-N
XLogP3.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole (CID 79205331) is 2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole is Ic1nnc(CSc2ccccc2)s1.
What is the InChIKey of 2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The InChIKey is YWVUTOUKFFKAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN2S2/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole has a molecular weight of 334.21 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 79205331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).