2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile

C8H11N3S2 — CID 65176275

IUPAC2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile
SMILESCC(C)(C#N)CCSc1nncs1
InChIInChI=1S/C8H11N3S2/c1-8(2,5-9)3-4-12-7-11-10-6-13-7/h6H,3-4H2,1-2H3
InChIKeyIUBUFAJOWLCOPU-UHFFFAOYSA-N
MW213.33 g/mol
LogP2.57
Rot. Bonds4

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

2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile (PubChem CID 65176275) has the molecular formula C8H11N3S2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile
PubChem CID65176275
Molecular FormulaC8H11N3S2
Molecular Weight213.33 g/mol
Exact Mass213.04
IUPAC Name2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile
SMILESCC(C)(C#N)CCSc1nncs1
InChIInChI=1S/C8H11N3S2/c1-8(2,5-9)3-4-12-7-11-10-6-13-7/h6H,3-4H2,1-2H3
InChIKeyIUBUFAJOWLCOPU-UHFFFAOYSA-N
XLogP2.57
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile (CID 65176275) is 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile is CC(C)(C#N)CCSc1nncs1.
What is the InChIKey of 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile?
The InChIKey is IUBUFAJOWLCOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S2/c1-8(2,5-9)3-4-12-7-11-10-6-13-7/h6H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile?
2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile has a molecular weight of 213.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile is sourced from PubChem (CID 65176275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).