2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile

C14H17ClN2S — CID 107454982

IUPAC2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
SMILESCC1(C)CCN(c2cccc(Cl)c2C#N)CCS1
InChIInChI=1S/C14H17ClN2S/c1-14(2)6-7-17(8-9-18-14)13-5-3-4-12(15)11(13)10-16/h3-5H,6-9H2,1-2H3
InChIKeyMUUVXUAXSFEQNB-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.93
Rot. Bonds1

About 2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile

2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile (PubChem CID 107454982) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
PubChem CID107454982
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
SMILESCC1(C)CCN(c2cccc(Cl)c2C#N)CCS1
InChIInChI=1S/C14H17ClN2S/c1-14(2)6-7-17(8-9-18-14)13-5-3-4-12(15)11(13)10-16/h3-5H,6-9H2,1-2H3
InChIKeyMUUVXUAXSFEQNB-UHFFFAOYSA-N
XLogP3.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103356079
2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile
CID 62496053
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,6-dimethylpyridine-3-carbonitrile
CID 107269409
2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 60673959
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454974
2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile
CID 65462011
2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile
CID 112740359
2-chloro-6-[4-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 63249694
1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
CID 107455865
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
CID 55023991
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile
CID 81103035
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5,6-dimethylpyridazine-4-carbonitrile
CID 107269419

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile?
The IUPAC name of 2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile (CID 107454982) is 2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile?
The canonical SMILES for 2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile is CC1(C)CCN(c2cccc(Cl)c2C#N)CCS1.
What is the InChIKey of 2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile?
The InChIKey is MUUVXUAXSFEQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-14(2)6-7-17(8-9-18-14)13-5-3-4-12(15)11(13)10-16/h3-5H,6-9H2,1-2H3.
What are the key properties of 2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile?
2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile has a molecular weight of 280.82 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile is sourced from PubChem (CID 107454982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).