2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile

C14H19N3S — CID 104977615

IUPAC2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile
SMILESCCSc1cccc(N2CCN[C@@H](C)C2)c1C#N
InChIInChI=1S/C14H19N3S/c1-3-18-14-6-4-5-13(12(14)9-15)17-8-7-16-11(2)10-17/h4-6,11,16H,3,7-8,10H2,1-2H3/t11-/m0/s1
InChIKeyVVNJZYWOPICKJV-NSHDSACASA-N
MW261.39 g/mol
LogP2.47
Rot. Bonds3

About 2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile

2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile (PubChem CID 104977615) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile
PubChem CID104977615
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile
SMILESCCSc1cccc(N2CCN[C@@H](C)C2)c1C#N
InChIInChI=1S/C14H19N3S/c1-3-18-14-6-4-5-13(12(14)9-15)17-8-7-16-11(2)10-17/h4-6,11,16H,3,7-8,10H2,1-2H3/t11-/m0/s1
InChIKeyVVNJZYWOPICKJV-NSHDSACASA-N
XLogP2.47
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile (CID 104977615) is 2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile is CCSc1cccc(N2CCN[C@@H](C)C2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile?
The InChIKey is VVNJZYWOPICKJV-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3S/c1-3-18-14-6-4-5-13(12(14)9-15)17-8-7-16-11(2)10-17/h4-6,11,16H,3,7-8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile?
2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile has a molecular weight of 261.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 104977615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).