2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole

C8H11ClN2OS2 — CID 80606446

IUPAC2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole
SMILESClc1nnc(CSC2CCOCC2)s1
InChIInChI=1S/C8H11ClN2OS2/c9-8-11-10-7(14-8)5-13-6-1-3-12-4-2-6/h6H,1-5H2
InChIKeyXHGCGXJNTPGZFT-UHFFFAOYSA-N
MW250.78 g/mol
LogP2.60
Rot. Bonds3

About 2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole

2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole (PubChem CID 80606446) has the molecular formula C8H11ClN2OS2 and a molecular weight of 250.78 g/mol. Its IUPAC name is 2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole
PubChem CID80606446
Molecular FormulaC8H11ClN2OS2
Molecular Weight250.78 g/mol
Exact Mass250.00
IUPAC Name2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole
SMILESClc1nnc(CSC2CCOCC2)s1
InChIInChI=1S/C8H11ClN2OS2/c9-8-11-10-7(14-8)5-13-6-1-3-12-4-2-6/h6H,1-5H2
InChIKeyXHGCGXJNTPGZFT-UHFFFAOYSA-N
XLogP2.60
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.78
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole (CID 80606446) is 2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole is Clc1nnc(CSC2CCOCC2)s1.
What is the InChIKey of 2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole?
The InChIKey is XHGCGXJNTPGZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS2/c9-8-11-10-7(14-8)5-13-6-1-3-12-4-2-6/h6H,1-5H2.
What are the key properties of 2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole?
2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole has a molecular weight of 250.78 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(oxan-4-ylsulfanylmethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 80606446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).