2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole

C12H11ClN2S2 — CID 80607280

IUPAC2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole
SMILESClc1nnc(CSc2ccc3c(c2)CCC3)s1
InChIInChI=1S/C12H11ClN2S2/c13-12-15-14-11(17-12)7-16-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2
InChIKeyIMQBFOFRQRRMNK-UHFFFAOYSA-N
MW282.82 g/mol
LogP3.97
Rot. Bonds3

About 2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole

2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole (PubChem CID 80607280) has the molecular formula C12H11ClN2S2 and a molecular weight of 282.82 g/mol. Its IUPAC name is 2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole
PubChem CID80607280
Molecular FormulaC12H11ClN2S2
Molecular Weight282.82 g/mol
Exact Mass282.01
IUPAC Name2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole
SMILESClc1nnc(CSc2ccc3c(c2)CCC3)s1
InChIInChI=1S/C12H11ClN2S2/c13-12-15-14-11(17-12)7-16-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2
InChIKeyIMQBFOFRQRRMNK-UHFFFAOYSA-N
XLogP3.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole (CID 80607280) is 2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole is Clc1nnc(CSc2ccc3c(c2)CCC3)s1.
What is the InChIKey of 2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole?
The InChIKey is IMQBFOFRQRRMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S2/c13-12-15-14-11(17-12)7-16-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2.
What are the key properties of 2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole?
2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole has a molecular weight of 282.82 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 80607280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).