6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile

C18H28N2S — CID 106714604

IUPAC6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile
SMILESCCNC(C)c1ccc(SCCCCC(C)(C)C#N)cc1
InChIInChI=1S/C18H28N2S/c1-5-20-15(2)16-8-10-17(11-9-16)21-13-7-6-12-18(3,4)14-19/h8-11,15,20H,5-7,12-13H2,1-4H3
InChIKeyGTMFIVFSZXVCSJ-UHFFFAOYSA-N
MW304.50 g/mol
LogP5.17
Rot. Bonds9

About 6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile

6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile (PubChem CID 106714604) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile
PubChem CID106714604
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile
SMILESCCNC(C)c1ccc(SCCCCC(C)(C)C#N)cc1
InChIInChI=1S/C18H28N2S/c1-5-20-15(2)16-8-10-17(11-9-16)21-13-7-6-12-18(3,4)14-19/h8-11,15,20H,5-7,12-13H2,1-4H3
InChIKeyGTMFIVFSZXVCSJ-UHFFFAOYSA-N
XLogP5.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.50
LogP ≤ 55.17
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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Related Compounds

6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714624
6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106713676
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 65251700
6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712580
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile
CID 65254256
2,2-dimethyl-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
CID 81353286
2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid
CID 106708527
N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine
CID 114476887
2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410476

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile (CID 106714604) is 6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile is CCNC(C)c1ccc(SCCCCC(C)(C)C#N)cc1.
What is the InChIKey of 6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile?
The InChIKey is GTMFIVFSZXVCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-5-20-15(2)16-8-10-17(11-9-16)21-13-7-6-12-18(3,4)14-19/h8-11,15,20H,5-7,12-13H2,1-4H3.
What are the key properties of 6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile?
6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile has a molecular weight of 304.50 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106714604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).