3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile

C10H17NS — CID 65134146

IUPAC3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile
SMILESCCC1CC(C#N)(SC(C)C)C1
InChIInChI=1S/C10H17NS/c1-4-9-5-10(6-9,7-11)12-8(2)3/h8-9H,4-6H2,1-3H3
InChIKeyXTPSUERRSGHNOG-UHFFFAOYSA-N
MW183.32 g/mol
LogP3.21
Rot. Bonds3

About 3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile

3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile (PubChem CID 65134146) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile
PubChem CID65134146
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile
SMILESCCC1CC(C#N)(SC(C)C)C1
InChIInChI=1S/C10H17NS/c1-4-9-5-10(6-9,7-11)12-8(2)3/h8-9H,4-6H2,1-3H3
InChIKeyXTPSUERRSGHNOG-UHFFFAOYSA-N
XLogP3.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile (CID 65134146) is 3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile is CCC1CC(C#N)(SC(C)C)C1.
What is the InChIKey of 3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile?
The InChIKey is XTPSUERRSGHNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-4-9-5-10(6-9,7-11)12-8(2)3/h8-9H,4-6H2,1-3H3.
What are the key properties of 3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile?
3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile has a molecular weight of 183.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65134146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).