2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile

C10H15N3S2 — CID 106712592

IUPAC2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile
SMILESCC(C)(C#N)CCCCSc1nncs1
InChIInChI=1S/C10H15N3S2/c1-10(2,7-11)5-3-4-6-14-9-13-12-8-15-9/h8H,3-6H2,1-2H3
InChIKeyCWLBUSAUILIOLY-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.35
Rot. Bonds6

About 2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile

2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile (PubChem CID 106712592) has the molecular formula C10H15N3S2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile
PubChem CID106712592
Molecular FormulaC10H15N3S2
Molecular Weight241.38 g/mol
Exact Mass241.07
IUPAC Name2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile
SMILESCC(C)(C#N)CCCCSc1nncs1
InChIInChI=1S/C10H15N3S2/c1-10(2,7-11)5-3-4-6-14-9-13-12-8-15-9/h8H,3-6H2,1-2H3
InChIKeyCWLBUSAUILIOLY-UHFFFAOYSA-N
XLogP3.35
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile
CID 65176275
N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine
CID 62577258
2-amino-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentan-1-ol
CID 64806204
1-amino-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentan-2-ol
CID 64812783
2-(ethylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol
CID 64806619
3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-ol
CID 43388629
5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile
CID 65256230
5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
CID 28971695
6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106713676
6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106832428
2-ethyl-2-(methylamino)-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentan-1-ol
CID 106810940
2-methyl-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]butan-2-amine
CID 62577260

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile (CID 106712592) is 2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile is CC(C)(C#N)CCCCSc1nncs1.
What is the InChIKey of 2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile?
The InChIKey is CWLBUSAUILIOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S2/c1-10(2,7-11)5-3-4-6-14-9-13-12-8-15-9/h8H,3-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile?
2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile has a molecular weight of 241.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile is sourced from PubChem (CID 106712592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).