2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile

C14H8N2S2 — CID 134966449

IUPAC2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(S)Sc1cccc2ccccc12
InChIInChI=1S/C14H8N2S2/c15-8-11(9-16)14(17)18-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,17H
InChIKeyHYNHXUXNWQGCPE-UHFFFAOYSA-N
MW268.37 g/mol
LogP4.12
Rot. Bonds2

About 2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile

2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile (PubChem CID 134966449) has the molecular formula C14H8N2S2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile
PubChem CID134966449
Molecular FormulaC14H8N2S2
Molecular Weight268.37 g/mol
Exact Mass268.01
IUPAC Name2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(S)Sc1cccc2ccccc12
InChIInChI=1S/C14H8N2S2/c15-8-11(9-16)14(17)18-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,17H
InChIKeyHYNHXUXNWQGCPE-UHFFFAOYSA-N
XLogP4.12
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

azanylidyne(naphthalen-1-yl)-λ4-sulfane
CID 158900561
(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
dinaphthalen-1-ylmethyl thiocyanate
CID 42603483
(2S)-3-hydroxy-2-naphthalen-1-ylpropanenitrile
CID 132595061
naphthalen-1-yl thiohypofluorite
CID 142394158
1-diazoniosulfanylnaphthalene
CID 172863183
2-naphthalen-1-ylsulfanylnaphthalene-1-thiol
CID 57475542
S-naphthalen-1-yl (E)-5-methylhex-3-enethioate
CID 57382111
(Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile
CID 131858418
(2S,3R)-3-hydroxy-2-naphthalen-1-yl-3-phenylpropanenitrile
CID 102509565
2-[amino(naphthalen-1-yl)methyl]-3-methylbutanenitrile
CID 116946417
(2S,3S)-3-hydroxy-2,3-dinaphthalen-1-ylpropanenitrile
CID 102509549

Frequently Asked Questions

What is the IUPAC name of 2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile?
The IUPAC name of 2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile (CID 134966449) is 2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile is N#CC(C#N)=C(S)Sc1cccc2ccccc12.
What is the InChIKey of 2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile?
The InChIKey is HYNHXUXNWQGCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S2/c15-8-11(9-16)14(17)18-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,17H.
What are the key properties of 2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile?
2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile has a molecular weight of 268.37 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile is sourced from PubChem (CID 134966449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).