1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile

C9H15NS — CID 65130989

IUPAC1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile
SMILESCCCC1CC(C#N)(SC)C1
InChIInChI=1S/C9H15NS/c1-3-4-8-5-9(6-8,7-10)11-2/h8H,3-6H2,1-2H3
InChIKeyZXRPSSNBANRXHP-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.82
Rot. Bonds3

About 1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile

1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile (PubChem CID 65130989) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile
PubChem CID65130989
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile
SMILESCCCC1CC(C#N)(SC)C1
InChIInChI=1S/C9H15NS/c1-3-4-8-5-9(6-8,7-10)11-2/h8H,3-6H2,1-2H3
InChIKeyZXRPSSNBANRXHP-UHFFFAOYSA-N
XLogP2.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile?
The IUPAC name of 1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile (CID 65130989) is 1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile is CCCC1CC(C#N)(SC)C1.
What is the InChIKey of 1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile?
The InChIKey is ZXRPSSNBANRXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-3-4-8-5-9(6-8,7-10)11-2/h8H,3-6H2,1-2H3.
What are the key properties of 1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile?
1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile has a molecular weight of 169.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-propylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65130989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).