2,2-dimethylthiane-4-carbonitrile

C8H13NS — CID 12570437

IUPAC2,2-dimethylthiane-4-carbonitrile
SMILESCC1(C)CC(C#N)CCS1
InChIInChI=1S/C8H13NS/c1-8(2)5-7(6-9)3-4-10-8/h7H,3-5H2,1-2H3
InChIKeyNWURRAHQKSFXBO-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.43
Rot. Bonds

About 2,2-dimethylthiane-4-carbonitrile

2,2-dimethylthiane-4-carbonitrile (PubChem CID 12570437) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2,2-dimethylthiane-4-carbonitrile.

Molecular Properties

Compound Name2,2-dimethylthiane-4-carbonitrile
PubChem CID12570437
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2,2-dimethylthiane-4-carbonitrile
SMILESCC1(C)CC(C#N)CCS1
InChIInChI=1S/C8H13NS/c1-8(2)5-7(6-9)3-4-10-8/h7H,3-5H2,1-2H3
InChIKeyNWURRAHQKSFXBO-UHFFFAOYSA-N
XLogP2.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylthiane-4-carbonitrile?
The IUPAC name of 2,2-dimethylthiane-4-carbonitrile (CID 12570437) is 2,2-dimethylthiane-4-carbonitrile.
What is the SMILES notation for 2,2-dimethylthiane-4-carbonitrile?
The canonical SMILES for 2,2-dimethylthiane-4-carbonitrile is CC1(C)CC(C#N)CCS1.
What is the InChIKey of 2,2-dimethylthiane-4-carbonitrile?
The InChIKey is NWURRAHQKSFXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-8(2)5-7(6-9)3-4-10-8/h7H,3-5H2,1-2H3.
What are the key properties of 2,2-dimethylthiane-4-carbonitrile?
2,2-dimethylthiane-4-carbonitrile has a molecular weight of 155.27 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylthiane-4-carbonitrile is sourced from PubChem (CID 12570437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).