2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile

C13H22N2S — CID 107455013

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile
SMILESCC1(C)CCN(C2CCCC2C#N)CCS1
InChIInChI=1S/C13H22N2S/c1-13(2)6-7-15(8-9-16-13)12-5-3-4-11(12)10-14/h11-12H,3-9H2,1-2H3
InChIKeyJTBCBIDWUFPNKJ-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.90
Rot. Bonds1

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile

2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile (PubChem CID 107455013) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile
PubChem CID107455013
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile
SMILESCC1(C)CCN(C2CCCC2C#N)CCS1
InChIInChI=1S/C13H22N2S/c1-13(2)6-7-15(8-9-16-13)12-5-3-4-11(12)10-14/h11-12H,3-9H2,1-2H3
InChIKeyJTBCBIDWUFPNKJ-UHFFFAOYSA-N
XLogP2.90
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile
CID 107454997
2-(8-azaspiro[4.5]decan-8-yl)cyclohexane-1-carbonitrile
CID 55166038
2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile
CID 107404544
2-(4,4-diethylpiperidin-1-yl)cycloheptane-1-carbonitrile
CID 55166035
2-(4-propan-2-ylpiperazin-1-yl)cyclopentane-1-carbonitrile
CID 43585250
2-(4-ethylpiperidin-1-yl)cyclopentane-1-carbonitrile
CID 61420857
2-(2,2-dimethylthiomorpholin-4-yl)cyclopentan-1-ol
CID 115772947
1-(2-cyanocycloheptyl)-3-methylpyrrolidine-3-carboxamide
CID 114081975
2-(4-cyclopropylpiperazin-1-yl)cycloheptane-1-carbonitrile
CID 61441141
2-morpholin-4-ylcyclohexane-1-carbonitrile
CID 43291520
2-(4-hydroxypiperidin-1-yl)cyclohexane-1-carbonitrile
CID 43291712
2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile
CID 79687199

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile (CID 107455013) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile is CC1(C)CCN(C2CCCC2C#N)CCS1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile?
The InChIKey is JTBCBIDWUFPNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-13(2)6-7-15(8-9-16-13)12-5-3-4-11(12)10-14/h11-12H,3-9H2,1-2H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile has a molecular weight of 238.40 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 107455013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).