2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile

C14H24N2S — CID 80723726

IUPAC2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile
SMILESCC1(CNC2CCCCCC2C#N)CCCS1
InChIInChI=1S/C14H24N2S/c1-14(8-5-9-17-14)11-16-13-7-4-2-3-6-12(13)10-15/h12-13,16H,2-9,11H2,1H3
InChIKeyQRUQTNLRPQCJCC-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.33
Rot. Bonds3

About 2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile

2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile (PubChem CID 80723726) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile
PubChem CID80723726
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile
SMILESCC1(CNC2CCCCCC2C#N)CCCS1
InChIInChI=1S/C14H24N2S/c1-14(8-5-9-17-14)11-16-13-7-4-2-3-6-12(13)10-15/h12-13,16H,2-9,11H2,1H3
InChIKeyQRUQTNLRPQCJCC-UHFFFAOYSA-N
XLogP3.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile (CID 80723726) is 2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile is CC1(CNC2CCCCCC2C#N)CCCS1.
What is the InChIKey of 2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile?
The InChIKey is QRUQTNLRPQCJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-14(8-5-9-17-14)11-16-13-7-4-2-3-6-12(13)10-15/h12-13,16H,2-9,11H2,1H3.
What are the key properties of 2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile?
2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile has a molecular weight of 252.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 80723726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).