sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile

C9H3N3NaS+ — CID 22351751

IUPACsodium 2-sulfanylbenzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(S)c(C#N)c1.[Na+]
InChIInChI=1S/C9H3N3S.Na/c10-3-6-1-7(4-11)9(13)8(2-6)5-12;/h1-2,13H;/q;+1
InChIKeyFVVUNSAFBPRYKJ-UHFFFAOYSA-N
MW208.20 g/mol
LogP-1.41
Rot. Bonds

About sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile

sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile (PubChem CID 22351751) has the molecular formula C9H3N3NaS+ and a molecular weight of 208.20 g/mol. Its IUPAC name is sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Namesodium 2-sulfanylbenzene-1,3,5-tricarbonitrile
PubChem CID22351751
Molecular FormulaC9H3N3NaS+
Molecular Weight208.20 g/mol
Exact Mass207.99
IUPAC Namesodium 2-sulfanylbenzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(S)c(C#N)c1.[Na+]
InChIInChI=1S/C9H3N3S.Na/c10-3-6-1-7(4-11)9(13)8(2-6)5-12;/h1-2,13H;/q;+1
InChIKeyFVVUNSAFBPRYKJ-UHFFFAOYSA-N
XLogP-1.41
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 14795337
2-bromobenzene-1,3,5-tricarbonitrile
CID 12575939
2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile
CID 22351674
3,5-dichloro-4-sulfanylbenzonitrile
CID 177238776
5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 71371462
6-methylbenzene-1,2,4-tricarbonitrile
CID 101082761
benzene-1,2,4,5-tetracarbonitrile
CID 12838
5-chloro-4-methylbenzene-1,3-dicarbonitrile
CID 90227177
2-prop-2-enylbenzene-1,3,5-tricarbonitrile
CID 91802152
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
3,5-dinitrobenzonitrile
CID 20062
3-methoxy-5-methyl-2-sulfanylbenzonitrile
CID 171027051

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile?
The IUPAC name of sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile (CID 22351751) is sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile.
What is the SMILES notation for sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile?
The canonical SMILES for sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile is N#Cc1cc(C#N)c(S)c(C#N)c1.[Na+].
What is the InChIKey of sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile?
The InChIKey is FVVUNSAFBPRYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3N3S.Na/c10-3-6-1-7(4-11)9(13)8(2-6)5-12;/h1-2,13H;/q;+1.
What are the key properties of sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile?
sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile has a molecular weight of 208.20 g/mol, XLogP of -1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 22351751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).