2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile

C11H20N2S — CID 63965986

IUPAC2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile
SMILESCSCCNC1CCCCCC1C#N
InChIInChI=1S/C11H20N2S/c1-14-8-7-13-11-6-4-2-3-5-10(11)9-12/h10-11,13H,2-8H2,1H3
InChIKeyOSWDYPPEIJLHEA-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.41
Rot. Bonds4

About 2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile

2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile (PubChem CID 63965986) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile
PubChem CID63965986
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile
SMILESCSCCNC1CCCCCC1C#N
InChIInChI=1S/C11H20N2S/c1-14-8-7-13-11-6-4-2-3-5-10(11)9-12/h10-11,13H,2-8H2,1H3
InChIKeyOSWDYPPEIJLHEA-UHFFFAOYSA-N
XLogP2.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile (CID 63965986) is 2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile is CSCCNC1CCCCCC1C#N.
What is the InChIKey of 2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile?
The InChIKey is OSWDYPPEIJLHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-14-8-7-13-11-6-4-2-3-5-10(11)9-12/h10-11,13H,2-8H2,1H3.
What are the key properties of 2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile?
2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile has a molecular weight of 212.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 63965986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).