carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole]

C18H23S4+ — CID 158405402

IUPACcarbanylium;ethane;2,2'-spirobi[1,3-benzodithiole]
SMILESCC.CC.[CH3+].c1ccc2c(c1)SC1(S2)Sc2ccccc2S1
InChIInChI=1S/C13H8S4.2C2H6.CH3/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;2*1-2;/h1-8H;2*1-2H3;1H3/q;;;+1
InChIKeyGYPYGUMMALOTMY-UHFFFAOYSA-N
MW367.65 g/mol
LogP7.90
Rot. Bonds

About carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole]

carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole] (PubChem CID 158405402) has the molecular formula C18H23S4+ and a molecular weight of 367.65 g/mol. Its IUPAC name is carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole].

Molecular Properties

Compound Namecarbanylium;ethane;2,2'-spirobi[1,3-benzodithiole]
PubChem CID158405402
Molecular FormulaC18H23S4+
Molecular Weight367.65 g/mol
Exact Mass367.07
IUPAC Namecarbanylium;ethane;2,2'-spirobi[1,3-benzodithiole]
SMILESCC.CC.[CH3+].c1ccc2c(c1)SC1(S2)Sc2ccccc2S1
InChIInChI=1S/C13H8S4.2C2H6.CH3/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;2*1-2;/h1-8H;2*1-2H3;1H3/q;;;+1
InChIKeyGYPYGUMMALOTMY-UHFFFAOYSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.65
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-2-(2-methylsulfanyl-1,3-benzodithiol-2-yl)-1,3-benzodithiole
CID 13165082
2-methyl-2-phenyl-4H-1,4-benzothiazin-3-one
CID 13293493
ethane;10H-phenothiazine
CID 90730014
3,3-diethyl-2-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
CID 90829727
1,2-diethyl-12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,15,17,19,21-octaene
CID 102126594
spiro[1,3-dithiole-2,2'-4H-1,3-benzodithiine]
CID 11076080
2,2-difluoro-3H-1,3-benzothiazole
CID 162547597
CID 160621349
CID 160621349
4-ethyl-2,2-dimethylthiochromene
CID 71101504
1,2-dimethyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-4,6,8,10,12,14,16,18-octaene
CID 101191828
2-(2,3-dimethyl-1,3-benzothiazol-2-yl)-2,3-dimethyl-1,3-benzothiazole
CID 20695989
ethane;2-methylidene-1-benzothiophen-3-one
CID 91303028

Frequently Asked Questions

What is the IUPAC name of carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole]?
The IUPAC name of carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole] (CID 158405402) is carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole].
What is the SMILES notation for carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole]?
The canonical SMILES for carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole] is CC.CC.[CH3+].c1ccc2c(c1)SC1(S2)Sc2ccccc2S1.
What is the InChIKey of carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole]?
The InChIKey is GYPYGUMMALOTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8S4.2C2H6.CH3/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;2*1-2;/h1-8H;2*1-2H3;1H3/q;;;+1.
What are the key properties of carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole]?
carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole] has a molecular weight of 367.65 g/mol, XLogP of 7.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole] is sourced from PubChem (CID 158405402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).