2-hexylimino-1,3-benzodithiole-4,7-diol

C13H17NO2S2 — CID 121291099

IUPAC2-hexylimino-1,3-benzodithiole-4,7-diol
SMILESCCCCCCN=c1sc2c(O)ccc(O)c2s1
InChIInChI=1S/C13H17NO2S2/c1-2-3-4-5-8-14-13-17-11-9(15)6-7-10(16)12(11)18-13/h6-7,15-16H,2-5,8H2,1H3
InChIKeyDYGMGYKAHUNIJE-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.86
Rot. Bonds5

About 2-hexylimino-1,3-benzodithiole-4,7-diol

2-hexylimino-1,3-benzodithiole-4,7-diol (PubChem CID 121291099) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-hexylimino-1,3-benzodithiole-4,7-diol.

Molecular Properties

Compound Name2-hexylimino-1,3-benzodithiole-4,7-diol
PubChem CID121291099
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name2-hexylimino-1,3-benzodithiole-4,7-diol
SMILESCCCCCCN=c1sc2c(O)ccc(O)c2s1
InChIInChI=1S/C13H17NO2S2/c1-2-3-4-5-8-14-13-17-11-9(15)6-7-10(16)12(11)18-13/h6-7,15-16H,2-5,8H2,1H3
InChIKeyDYGMGYKAHUNIJE-UHFFFAOYSA-N
XLogP3.86
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(N-decyl-C-methylcarbonimidoyl)phenol
CID 4600028
2,3-dihexylbenzene-1,4-diol
CID 69329716
5-amino-2-nonylphenol
CID 152595596
N,1-di(nonyl)pyridin-4-imine
CID 14198651
N-decyl-1-[12-(4-decylimino-1-pyridinyl)dodecyl]pyridin-4-imine
CID 13408540
2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid
CID 154371473
methanol;undecane
CID 161373911
2,5-dihydroxybenzamide;octane
CID 68597102
N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride
CID 170923435
2-hexylthiophen-3-ol
CID 175348347
4-hexyl-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
CID 135698782
1-hydroxy-6-octadecyliminopyrimidin-2-amine
CID 18765979

Frequently Asked Questions

What is the IUPAC name of 2-hexylimino-1,3-benzodithiole-4,7-diol?
The IUPAC name of 2-hexylimino-1,3-benzodithiole-4,7-diol (CID 121291099) is 2-hexylimino-1,3-benzodithiole-4,7-diol.
What is the SMILES notation for 2-hexylimino-1,3-benzodithiole-4,7-diol?
The canonical SMILES for 2-hexylimino-1,3-benzodithiole-4,7-diol is CCCCCCN=c1sc2c(O)ccc(O)c2s1.
What is the InChIKey of 2-hexylimino-1,3-benzodithiole-4,7-diol?
The InChIKey is DYGMGYKAHUNIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-2-3-4-5-8-14-13-17-11-9(15)6-7-10(16)12(11)18-13/h6-7,15-16H,2-5,8H2,1H3.
What are the key properties of 2-hexylimino-1,3-benzodithiole-4,7-diol?
2-hexylimino-1,3-benzodithiole-4,7-diol has a molecular weight of 283.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylimino-1,3-benzodithiole-4,7-diol is sourced from PubChem (CID 121291099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).