6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid

C12H21N3O2S2 — CID 106714499

IUPAC6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid
SMILESCN(C)c1nnc(SCCCCC(C)(C)C(=O)O)s1
InChIInChI=1S/C12H21N3O2S2/c1-12(2,9(16)17)7-5-6-8-18-11-14-13-10(19-11)15(3)4/h5-8H2,1-4H3,(H,16,17)
InChIKeyDHEXKJBFIKJVQU-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.98
Rot. Bonds8

About 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid

6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid (PubChem CID 106714499) has the molecular formula C12H21N3O2S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid
PubChem CID106714499
Molecular FormulaC12H21N3O2S2
Molecular Weight303.45 g/mol
Exact Mass303.11
IUPAC Name6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid
SMILESCN(C)c1nnc(SCCCCC(C)(C)C(=O)O)s1
InChIInChI=1S/C12H21N3O2S2/c1-12(2,9(16)17)7-5-6-8-18-11-14-13-10(19-11)15(3)4/h5-8H2,1-4H3,(H,16,17)
InChIKeyDHEXKJBFIKJVQU-UHFFFAOYSA-N
XLogP2.98
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid (CID 106714499) is 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid is CN(C)c1nnc(SCCCCC(C)(C)C(=O)O)s1.
What is the InChIKey of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid?
The InChIKey is DHEXKJBFIKJVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S2/c1-12(2,9(16)17)7-5-6-8-18-11-14-13-10(19-11)15(3)4/h5-8H2,1-4H3,(H,16,17).
What are the key properties of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid?
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid has a molecular weight of 303.45 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).