2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol

C7H9ClN2O2S — CID 134890728

IUPAC2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol
SMILESNC(N)(Cl)Sc1cc(O)ccc1O
InChIInChI=1S/C7H9ClN2O2S/c8-7(9,10)13-6-3-4(11)1-2-5(6)12/h1-3,11-12H,9-10H2
InChIKeyXITCULPGRSKRFW-UHFFFAOYSA-N
MW220.68 g/mol
LogP0.96
Rot. Bonds2

About 2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol

2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol (PubChem CID 134890728) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is 2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol
PubChem CID134890728
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC Name2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol
SMILESNC(N)(Cl)Sc1cc(O)ccc1O
InChIInChI=1S/C7H9ClN2O2S/c8-7(9,10)13-6-3-4(11)1-2-5(6)12/h1-3,11-12H,9-10H2
InChIKeyXITCULPGRSKRFW-UHFFFAOYSA-N
XLogP0.96
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 50.96
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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Related Compounds

2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol
CID 134890739
2-propan-2-ylsulfanylbenzene-1,4-diol
CID 86025548
2-(2-aminophenyl)sulfanylbenzene-1,4-diol
CID 154102561
1-(2-aminopropan-2-yl)naphthalene-2,7-diol
CID 117309315
2-[2-(2-hydroxy-5-methylphenyl)sulfanylpropan-2-ylsulfanyl]-4-methylphenol
CID 5099768
2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol
CID 130682329
2-[(1R)-1-amino-2,2,2-trifluoroethyl]benzene-1,4-diol
CID 66510904
2-[(1R)-2-amino-1-hydroxyethyl]benzene-1,4-diol
CID 54487924
(2S)-2-amino-2-chloro-2-(3-hydroxyphenyl)acetic acid
CID 101081990
4-chlorobenzene-1,3-diol
CID 1731
sodium bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-ol
CID 19751930
2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
CID 171246703

Frequently Asked Questions

What is the IUPAC name of 2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol?
The IUPAC name of 2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol (CID 134890728) is 2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol.
What is the SMILES notation for 2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol?
The canonical SMILES for 2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol is NC(N)(Cl)Sc1cc(O)ccc1O.
What is the InChIKey of 2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol?
The InChIKey is XITCULPGRSKRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S/c8-7(9,10)13-6-3-4(11)1-2-5(6)12/h1-3,11-12H,9-10H2.
What are the key properties of 2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol?
2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol has a molecular weight of 220.68 g/mol, XLogP of 0.96, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diamino(chloro)methyl]sulfanylbenzene-1,4-diol is sourced from PubChem (CID 134890728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).