3-methylsulfanylcyclobutane-1-carbonitrile

C6H9NS — CID 12691549

IUPAC3-methylsulfanylcyclobutane-1-carbonitrile
SMILESCSC1CC(C#N)C1
InChIInChI=1S/C6H9NS/c1-8-6-2-5(3-6)4-7/h5-6H,2-3H2,1H3
InChIKeyKVGZCNHGYBZGHU-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.65
Rot. Bonds1

About 3-methylsulfanylcyclobutane-1-carbonitrile

3-methylsulfanylcyclobutane-1-carbonitrile (PubChem CID 12691549) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 3-methylsulfanylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-methylsulfanylcyclobutane-1-carbonitrile
PubChem CID12691549
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name3-methylsulfanylcyclobutane-1-carbonitrile
SMILESCSC1CC(C#N)C1
InChIInChI=1S/C6H9NS/c1-8-6-2-5(3-6)4-7/h5-6H,2-3H2,1H3
InChIKeyKVGZCNHGYBZGHU-UHFFFAOYSA-N
XLogP1.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylcyclobutane-1-carbonitrile?
The IUPAC name of 3-methylsulfanylcyclobutane-1-carbonitrile (CID 12691549) is 3-methylsulfanylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-methylsulfanylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-methylsulfanylcyclobutane-1-carbonitrile is CSC1CC(C#N)C1.
What is the InChIKey of 3-methylsulfanylcyclobutane-1-carbonitrile?
The InChIKey is KVGZCNHGYBZGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-8-6-2-5(3-6)4-7/h5-6H,2-3H2,1H3.
What are the key properties of 3-methylsulfanylcyclobutane-1-carbonitrile?
3-methylsulfanylcyclobutane-1-carbonitrile has a molecular weight of 127.21 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylcyclobutane-1-carbonitrile is sourced from PubChem (CID 12691549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).