2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole

C12H12N2O2S2 — CID 40560885

IUPAC2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SC[C@H]2COc3ccccc3O2)s1
InChIInChI=1S/C12H12N2O2S2/c1-8-13-14-12(18-8)17-7-9-6-15-10-4-2-3-5-11(10)16-9/h2-5,9H,6-7H2,1H3/t9-/m1/s1
InChIKeyIFTYXQILVSUEQR-SECBINFHSA-N
MW280.37 g/mol
LogP2.78
Rot. Bonds3

About 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 40560885) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID40560885
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SC[C@H]2COc3ccccc3O2)s1
InChIInChI=1S/C12H12N2O2S2/c1-8-13-14-12(18-8)17-7-9-6-15-10-4-2-3-5-11(10)16-9/h2-5,9H,6-7H2,1H3/t9-/m1/s1
InChIKeyIFTYXQILVSUEQR-SECBINFHSA-N
XLogP2.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole with MolForge

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Related Compounds

5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7472644
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 4879372
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
CID 134085528
3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 17448462
(4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40617400
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine
CID 106678680
2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30928756
2-[[5-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30928758
6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridin-3-amine
CID 43301150
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 2480714
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9379606

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 40560885) is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(SC[C@H]2COc3ccccc3O2)s1.
What is the InChIKey of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is IFTYXQILVSUEQR-SECBINFHSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-8-13-14-12(18-8)17-7-9-6-15-10-4-2-3-5-11(10)16-9/h2-5,9H,6-7H2,1H3/t9-/m1/s1.
What are the key properties of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 280.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 40560885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).