1-(2,6-diaminophenyl)ethane-1,1-dithiol

C8H12N2S2 — CID 141077902

IUPAC1-(2,6-diaminophenyl)ethane-1,1-dithiol
SMILESCC(S)(S)c1c(N)cccc1N
InChIInChI=1S/C8H12N2S2/c1-8(11,12)7-5(9)3-2-4-6(7)10/h2-4,11-12H,9-10H2,1H3
InChIKeyMAUSDOWFYYINDS-UHFFFAOYSA-N
MW200.33 g/mol
LogP1.88
Rot. Bonds1

About 1-(2,6-diaminophenyl)ethane-1,1-dithiol

1-(2,6-diaminophenyl)ethane-1,1-dithiol (PubChem CID 141077902) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-(2,6-diaminophenyl)ethane-1,1-dithiol.

Molecular Properties

Compound Name1-(2,6-diaminophenyl)ethane-1,1-dithiol
PubChem CID141077902
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name1-(2,6-diaminophenyl)ethane-1,1-dithiol
SMILESCC(S)(S)c1c(N)cccc1N
InChIInChI=1S/C8H12N2S2/c1-8(11,12)7-5(9)3-2-4-6(7)10/h2-4,11-12H,9-10H2,1H3
InChIKeyMAUSDOWFYYINDS-UHFFFAOYSA-N
XLogP1.88
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-3-chloroaniline
CID 68787063
3-[3-amino-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 18793545
2-(5-butylnonan-5-yl)benzene-1,3-diamine
CID 150755453
3-(1-amino-2,2-dimethylpropyl)-2-methylaniline
CID 130042028
(3-amino-2-tert-butylphenyl)carbamic acid
CID 151705129
(3-amino-2-tert-butylphenyl) carbamate
CID 67424398
2-(2,6-dichlorophenyl)propane-2-thiol
CID 146376660
2-tert-butylaniline
CID 159041627
1-(2,3-diaminophenyl)ethanethiol
CID 141372942
3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline
CID 123448711
3-(2-aminophenyl)-3-methylbutane-2-thiol
CID 115020412
[3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid
CID 139652160

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diaminophenyl)ethane-1,1-dithiol?
The IUPAC name of 1-(2,6-diaminophenyl)ethane-1,1-dithiol (CID 141077902) is 1-(2,6-diaminophenyl)ethane-1,1-dithiol.
What is the SMILES notation for 1-(2,6-diaminophenyl)ethane-1,1-dithiol?
The canonical SMILES for 1-(2,6-diaminophenyl)ethane-1,1-dithiol is CC(S)(S)c1c(N)cccc1N.
What is the InChIKey of 1-(2,6-diaminophenyl)ethane-1,1-dithiol?
The InChIKey is MAUSDOWFYYINDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-8(11,12)7-5(9)3-2-4-6(7)10/h2-4,11-12H,9-10H2,1H3.
What are the key properties of 1-(2,6-diaminophenyl)ethane-1,1-dithiol?
1-(2,6-diaminophenyl)ethane-1,1-dithiol has a molecular weight of 200.33 g/mol, XLogP of 1.88, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diaminophenyl)ethane-1,1-dithiol is sourced from PubChem (CID 141077902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).