3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol

C9H13ClN2O2S — CID 134890774

IUPAC3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol
SMILESCc1cc(O)c(C)c(SC(N)(N)Cl)c1O
InChIInChI=1S/C9H13ClN2O2S/c1-4-3-6(13)5(2)8(7(4)14)15-9(10,11)12/h3,13-14H,11-12H2,1-2H3
InChIKeyIUPNDCISOVTKOU-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.57
Rot. Bonds2

About 3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol

3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol (PubChem CID 134890774) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol.

Molecular Properties

Compound Name3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol
PubChem CID134890774
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol
SMILESCc1cc(O)c(C)c(SC(N)(N)Cl)c1O
InChIInChI=1S/C9H13ClN2O2S/c1-4-3-6(13)5(2)8(7(4)14)15-9(10,11)12/h3,13-14H,11-12H2,1-2H3
InChIKeyIUPNDCISOVTKOU-UHFFFAOYSA-N
XLogP1.57
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol?
The IUPAC name of 3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol (CID 134890774) is 3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol.
What is the SMILES notation for 3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol?
The canonical SMILES for 3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol is Cc1cc(O)c(C)c(SC(N)(N)Cl)c1O.
What is the InChIKey of 3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol?
The InChIKey is IUPNDCISOVTKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-4-3-6(13)5(2)8(7(4)14)15-9(10,11)12/h3,13-14H,11-12H2,1-2H3.
What are the key properties of 3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol?
3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol has a molecular weight of 248.73 g/mol, XLogP of 1.57, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diamino(chloro)methyl]sulfanyl-2,5-dimethylbenzene-1,4-diol is sourced from PubChem (CID 134890774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).