3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile

C11H19NS — CID 65129511

IUPAC3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile
SMILESCCCSC1(C#N)CC(CCC)C1
InChIInChI=1S/C11H19NS/c1-3-5-10-7-11(8-10,9-12)13-6-4-2/h10H,3-8H2,1-2H3
InChIKeyVHQNSMMAWFHUJX-UHFFFAOYSA-N
MW197.35 g/mol
LogP3.60
Rot. Bonds5

About 3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile

3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile (PubChem CID 65129511) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile
PubChem CID65129511
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile
SMILESCCCSC1(C#N)CC(CCC)C1
InChIInChI=1S/C11H19NS/c1-3-5-10-7-11(8-10,9-12)13-6-4-2/h10H,3-8H2,1-2H3
InChIKeyVHQNSMMAWFHUJX-UHFFFAOYSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile?
The IUPAC name of 3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile (CID 65129511) is 3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile is CCCSC1(C#N)CC(CCC)C1.
What is the InChIKey of 3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile?
The InChIKey is VHQNSMMAWFHUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-3-5-10-7-11(8-10,9-12)13-6-4-2/h10H,3-8H2,1-2H3.
What are the key properties of 3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile?
3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile has a molecular weight of 197.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-propylsulfanylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65129511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).