2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile

C12H16N2S2 — CID 123970035

IUPAC2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
SMILESCC(S)NCCSCc1ccccc1C#N
InChIInChI=1S/C12H16N2S2/c1-10(15)14-6-7-16-9-12-5-3-2-4-11(12)8-13/h2-5,10,14-15H,6-7,9H2,1H3
InChIKeyHDPBGUWZYZPGPA-UHFFFAOYSA-N
MW252.41 g/mol
LogP2.66
Rot. Bonds6

About 2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile

2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile (PubChem CID 123970035) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
PubChem CID123970035
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
SMILESCC(S)NCCSCc1ccccc1C#N
InChIInChI=1S/C12H16N2S2/c1-10(15)14-6-7-16-9-12-5-3-2-4-11(12)8-13/h2-5,10,14-15H,6-7,9H2,1H3
InChIKeyHDPBGUWZYZPGPA-UHFFFAOYSA-N
XLogP2.66
TPSA35.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyanopropylsulfanylmethyl)benzonitrile
CID 82531261
2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66226303
(2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
CID 94782834
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 51565788
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
(2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 24548850
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
2-(cyanomethylsulfanylmethyl)benzonitrile
CID 82178139
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile?
The IUPAC name of 2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile (CID 123970035) is 2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile is CC(S)NCCSCc1ccccc1C#N.
What is the InChIKey of 2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile?
The InChIKey is HDPBGUWZYZPGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-10(15)14-6-7-16-9-12-5-3-2-4-11(12)8-13/h2-5,10,14-15H,6-7,9H2,1H3.
What are the key properties of 2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile?
2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile has a molecular weight of 252.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 123970035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).