1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile

C7H11NS — CID 163799255

IUPAC1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile
SMILESCSCC1(C#N)CCC1
InChIInChI=1S/C7H11NS/c1-9-6-7(5-8)3-2-4-7/h2-4,6H2,1H3
InChIKeyNDOKUASMXUPHLD-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.04
Rot. Bonds2

About 1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile

1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile (PubChem CID 163799255) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile
PubChem CID163799255
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile
SMILESCSCC1(C#N)CCC1
InChIInChI=1S/C7H11NS/c1-9-6-7(5-8)3-2-4-7/h2-4,6H2,1H3
InChIKeyNDOKUASMXUPHLD-UHFFFAOYSA-N
XLogP2.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile (CID 163799255) is 1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile is CSCC1(C#N)CCC1.
What is the InChIKey of 1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile?
The InChIKey is NDOKUASMXUPHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-9-6-7(5-8)3-2-4-7/h2-4,6H2,1H3.
What are the key properties of 1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile?
1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile has a molecular weight of 141.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 163799255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).