cobalt;3-ethylsulfanylbenzonitrile

C9H8CoNS- — CID 58657501

IUPACcobalt;3-ethylsulfanylbenzonitrile
SMILES[CH2-]CSc1cccc(C#N)c1.[Co]
InChIInChI=1S/C9H8NS.Co/c1-2-11-9-5-3-4-8(6-9)7-10;/h3-6H,1-2H2;/q-1;
InChIKeyIKXUKFWZDNPAKO-UHFFFAOYSA-N
MW221.17 g/mol
LogP2.48
Rot. Bonds2

About cobalt;3-ethylsulfanylbenzonitrile

cobalt;3-ethylsulfanylbenzonitrile (PubChem CID 58657501) has the molecular formula C9H8CoNS- and a molecular weight of 221.17 g/mol. Its IUPAC name is cobalt;3-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Namecobalt;3-ethylsulfanylbenzonitrile
PubChem CID58657501
Molecular FormulaC9H8CoNS-
Molecular Weight221.17 g/mol
Exact Mass220.97
IUPAC Namecobalt;3-ethylsulfanylbenzonitrile
SMILES[CH2-]CSc1cccc(C#N)c1.[Co]
InChIInChI=1S/C9H8NS.Co/c1-2-11-9-5-3-4-8(6-9)7-10;/h3-6H,1-2H2;/q-1;
InChIKeyIKXUKFWZDNPAKO-UHFFFAOYSA-N
XLogP2.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-(2-iodoethylsulfanyl)benzonitrile
CID 58656068
3-prop-2-enylsulfanylbenzonitrile
CID 101210262
3-[3-(cyanomethylsulfanyl)propylsulfanyl]benzonitrile
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methyl 3-(3-cyanophenyl)sulfanylpropanoate
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3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile
CID 97244805
4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide
CID 68830375
2-(3-cyanophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 71859901
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64665540
3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
CID 91875694
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of cobalt;3-ethylsulfanylbenzonitrile?
The IUPAC name of cobalt;3-ethylsulfanylbenzonitrile (CID 58657501) is cobalt;3-ethylsulfanylbenzonitrile.
What is the SMILES notation for cobalt;3-ethylsulfanylbenzonitrile?
The canonical SMILES for cobalt;3-ethylsulfanylbenzonitrile is [CH2-]CSc1cccc(C#N)c1.[Co].
What is the InChIKey of cobalt;3-ethylsulfanylbenzonitrile?
The InChIKey is IKXUKFWZDNPAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8NS.Co/c1-2-11-9-5-3-4-8(6-9)7-10;/h3-6H,1-2H2;/q-1;.
What are the key properties of cobalt;3-ethylsulfanylbenzonitrile?
cobalt;3-ethylsulfanylbenzonitrile has a molecular weight of 221.17 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;3-ethylsulfanylbenzonitrile is sourced from PubChem (CID 58657501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).