2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane

C22H36N2S4 — CID 91078039

IUPAC2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane
SMILESCC.CC.CC.CC.c1ccc2c(c1)NC(SSC1Nc3ccccc3S1)S2
InChIInChI=1S/C14H12N2S4.4C2H6/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14;4*1-2/h1-8,13-16H;4*1-2H3
InChIKeyMUNFLIGXJISQQG-UHFFFAOYSA-N
MW456.81 g/mol
LogP9.48
Rot. Bonds3

About 2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane

2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane (PubChem CID 91078039) has the molecular formula C22H36N2S4 and a molecular weight of 456.81 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane.

Molecular Properties

Compound Name2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane
PubChem CID91078039
Molecular FormulaC22H36N2S4
Molecular Weight456.81 g/mol
Exact Mass456.18
IUPAC Name2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane
SMILESCC.CC.CC.CC.c1ccc2c(c1)NC(SSC1Nc3ccccc3S1)S2
InChIInChI=1S/C14H12N2S4.4C2H6/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14;4*1-2/h1-8,13-16H;4*1-2H3
InChIKeyMUNFLIGXJISQQG-UHFFFAOYSA-N
XLogP9.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.81
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methyl-2,3-dihydro-1,3-benzothiazole
CID 145235335
(2S)-2-[(2R)-2,3-dihydro-1,3-benzothiazol-2-yl]-2,3-dihydro-1,3-benzothiazole
CID 92543565
ethane;2-ethyl-2,3-dihydro-1,3-benzothiazole
CID 142049429
bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione
CID 175478062
N,N-dimethyl-2,3-dihydro-1,3-benzothiazol-2-amine
CID 146243816
1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one
CID 140594652
(2R)-2-phenyl-2,3-dihydro-1,3-benzothiazole
CID 92935373
2-(2,3-dihydro-1,3-benzothiazol-2-yl)acetic acid
CID 154116351
(3R)-2,2,3-trimethyl-3,4-dihydro-1,4-benzothiazine
CID 177471247
(2R)-2-(2-chlorophenyl)-2,3-dihydro-1,3-benzothiazole
CID 6928885
(3S,4R)-4-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-ol
CID 15504087
2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 143790413

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane?
The IUPAC name of 2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane (CID 91078039) is 2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane.
What is the SMILES notation for 2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane?
The canonical SMILES for 2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane is CC.CC.CC.CC.c1ccc2c(c1)NC(SSC1Nc3ccccc3S1)S2.
What is the InChIKey of 2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane?
The InChIKey is MUNFLIGXJISQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S4.4C2H6/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14;4*1-2/h1-8,13-16H;4*1-2H3.
What are the key properties of 2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane?
2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane has a molecular weight of 456.81 g/mol, XLogP of 9.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane is sourced from PubChem (CID 91078039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).