2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol

C10H15ClN2O2S — CID 134890739

IUPAC2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol
SMILESCC(C)c1cc(O)cc(SC(N)(N)Cl)c1O
InChIInChI=1S/C10H15ClN2O2S/c1-5(2)7-3-6(14)4-8(9(7)15)16-10(11,12)13/h3-5,14-15H,12-13H2,1-2H3
InChIKeyDHAQFLRLYJUOSN-UHFFFAOYSA-N
MW262.76 g/mol
LogP2.08
Rot. Bonds3

About 2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol

2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol (PubChem CID 134890739) has the molecular formula C10H15ClN2O2S and a molecular weight of 262.76 g/mol. Its IUPAC name is 2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol
PubChem CID134890739
Molecular FormulaC10H15ClN2O2S
Molecular Weight262.76 g/mol
Exact Mass262.05
IUPAC Name2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol
SMILESCC(C)c1cc(O)cc(SC(N)(N)Cl)c1O
InChIInChI=1S/C10H15ClN2O2S/c1-5(2)7-3-6(14)4-8(9(7)15)16-10(11,12)13/h3-5,14-15H,12-13H2,1-2H3
InChIKeyDHAQFLRLYJUOSN-UHFFFAOYSA-N
XLogP2.08
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 52.08
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 2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol?
The IUPAC name of 2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol (CID 134890739) is 2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol.
What is the SMILES notation for 2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol?
The canonical SMILES for 2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol is CC(C)c1cc(O)cc(SC(N)(N)Cl)c1O.
What is the InChIKey of 2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol?
The InChIKey is DHAQFLRLYJUOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2S/c1-5(2)7-3-6(14)4-8(9(7)15)16-10(11,12)13/h3-5,14-15H,12-13H2,1-2H3.
What are the key properties of 2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol?
2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol has a molecular weight of 262.76 g/mol, XLogP of 2.08, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diamino(chloro)methyl]sulfanyl-6-propan-2-ylbenzene-1,4-diol is sourced from PubChem (CID 134890739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).