2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole

C9H16N2S — CID 153404904

IUPAC2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole
SMILESCCCC[C@H](CC)c1nncs1
InChIInChI=1S/C9H16N2S/c1-3-5-6-8(4-2)9-11-10-7-12-9/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyHLTKSJIUXRZXPH-QMMMGPOBSA-N
MW184.31 g/mol
LogP3.22
Rot. Bonds5

About 2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole

2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole (PubChem CID 153404904) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole
PubChem CID153404904
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole
SMILESCCCC[C@H](CC)c1nncs1
InChIInChI=1S/C9H16N2S/c1-3-5-6-8(4-2)9-11-10-7-12-9/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyHLTKSJIUXRZXPH-QMMMGPOBSA-N
XLogP3.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Heptyl-1,3,4-thiadiazole
CID 18997743
2-Cyclohexyl-1,3,4-thiadiazole
CID 19698736
2-(2-Ethylhexyl)-1,3,4-thiadiazole
CID 20427074
2-(2-Propan-2-yloctyl)-1,3,4-thiadiazole
CID 20429659
2-Butan-2-yl-1,3,4-thiadiazole
CID 20466570
2-(2-Methylpropyl)-1,3,4-thiadiazole
CID 20977066
2-(4,4-Dimethylpentyl)-1,3,4-thiadiazole
CID 59842134
2-(4-Ethylcyclohexyl)-1,3,4-thiadiazole
CID 68309407
2-Cyclopentyl-1,3,4-thiadiazole
CID 69048188
2-Pentyl-1,3,4-thiadiazole
CID 69486589
2-Nonyl-1,3,4-thiadiazole
CID 70598771
2-Cyclohexyl-5-propan-2-yl-1,3,4-thiadiazole
CID 71131073

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole (CID 153404904) is 2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole is CCCC[C@H](CC)c1nncs1.
What is the InChIKey of 2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole?
The InChIKey is HLTKSJIUXRZXPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2S/c1-3-5-6-8(4-2)9-11-10-7-12-9/h7-8H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole?
2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole has a molecular weight of 184.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 153404904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).