2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile

C14H8N2S2 — CID 58922089

IUPAC2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(C)sc2-c2sc(C)cc21
InChIInChI=1S/C14H8N2S2/c1-7-4-9-12(11(6-15)16-3)10-5-8(2)18-14(10)13(9)17-7/h4-5H,1-2H3
InChIKeyWHZRLRUTQGGQRE-UHFFFAOYSA-N
MW268.37 g/mol
LogP4.61
Rot. Bonds

About 2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile

2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile (PubChem CID 58922089) has the molecular formula C14H8N2S2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
PubChem CID58922089
Molecular FormulaC14H8N2S2
Molecular Weight268.37 g/mol
Exact Mass268.01
IUPAC Name2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(C)sc2-c2sc(C)cc21
InChIInChI=1S/C14H8N2S2/c1-7-4-9-12(11(6-15)16-3)10-5-8(2)18-14(10)13(9)17-7/h4-5H,1-2H3
InChIKeyWHZRLRUTQGGQRE-UHFFFAOYSA-N
XLogP4.61
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile with MolForge

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Related Compounds

(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]-2-isocyanoacetonitrile
CID 123814883
(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile
CID 59523087
(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile
CID 140854354
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
(2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
CID 160684874
(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
CID 140830387
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile
CID 88534349
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 58012966
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518219

Frequently Asked Questions

What is the IUPAC name of 2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of 2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile (CID 58922089) is 2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for 2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for 2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1c2cc(C)sc2-c2sc(C)cc21.
What is the InChIKey of 2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile?
The InChIKey is WHZRLRUTQGGQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S2/c1-7-4-9-12(11(6-15)16-3)10-5-8(2)18-14(10)13(9)17-7/h4-5H,1-2H3.
What are the key properties of 2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile?
2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile has a molecular weight of 268.37 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 58922089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).