1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile

C12H21NS — CID 65131051

IUPAC1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
SMILESCCCC1(CCC)CC(C#N)(SC)C1
InChIInChI=1S/C12H21NS/c1-4-6-11(7-5-2)8-12(9-11,10-13)14-3/h4-9H2,1-3H3
InChIKeyMITNMODZEZITPQ-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.99
Rot. Bonds5

About 1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile

1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile (PubChem CID 65131051) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
PubChem CID65131051
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
SMILESCCCC1(CCC)CC(C#N)(SC)C1
InChIInChI=1S/C12H21NS/c1-4-6-11(7-5-2)8-12(9-11,10-13)14-3/h4-9H2,1-3H3
InChIKeyMITNMODZEZITPQ-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
The IUPAC name of 1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile (CID 65131051) is 1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile is CCCC1(CCC)CC(C#N)(SC)C1.
What is the InChIKey of 1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
The InChIKey is MITNMODZEZITPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-4-6-11(7-5-2)8-12(9-11,10-13)14-3/h4-9H2,1-3H3.
What are the key properties of 1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile has a molecular weight of 211.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3,3-dipropylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65131051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).