2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

C10H10ClN3S3 — CID 47092938

IUPAC2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2cccnc2Cl)s1
InChIInChI=1S/C10H10ClN3S3/c1-2-15-9-13-14-10(17-9)16-6-7-4-3-5-12-8(7)11/h3-5H,2,6H2,1H3
InChIKeyBFLNMAQRIBIZNI-UHFFFAOYSA-N
MW303.87 g/mol
LogP3.99
Rot. Bonds5

About 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (PubChem CID 47092938) has the molecular formula C10H10ClN3S3 and a molecular weight of 303.87 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
PubChem CID47092938
Molecular FormulaC10H10ClN3S3
Molecular Weight303.87 g/mol
Exact Mass302.97
IUPAC Name2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2cccnc2Cl)s1
InChIInChI=1S/C10H10ClN3S3/c1-2-15-9-13-14-10(17-9)16-6-7-4-3-5-12-8(7)11/h3-5H,2,6H2,1H3
InChIKeyBFLNMAQRIBIZNI-UHFFFAOYSA-N
XLogP3.99
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.87
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (CID 47092938) is 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is CCSc1nnc(SCc2cccnc2Cl)s1.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The InChIKey is BFLNMAQRIBIZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S3/c1-2-15-9-13-14-10(17-9)16-6-7-4-3-5-12-8(7)11/h3-5H,2,6H2,1H3.
What are the key properties of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole has a molecular weight of 303.87 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 47092938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).