[(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid

C8H10N2O3S2 — CID 90758762

IUPAC[(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid
SMILESO=C(O)N(S)N(S)Cc1ccccc1O
InChIInChI=1S/C8H10N2O3S2/c11-7-4-2-1-3-6(7)5-9(14)10(15)8(12)13/h1-4,11,14-15H,5H2,(H,12,13)
InChIKeyJKTZYRRHGAYTIG-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.78
Rot. Bonds3

About [(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid

[(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid (PubChem CID 90758762) has the molecular formula C8H10N2O3S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid.

Molecular Properties

Compound Name[(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid
PubChem CID90758762
Molecular FormulaC8H10N2O3S2
Molecular Weight246.31 g/mol
Exact Mass246.01
IUPAC Name[(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid
SMILESO=C(O)N(S)N(S)Cc1ccccc1O
InChIInChI=1S/C8H10N2O3S2/c11-7-4-2-1-3-6(7)5-9(14)10(15)8(12)13/h1-4,11,14-15H,5H2,(H,12,13)
InChIKeyJKTZYRRHGAYTIG-UHFFFAOYSA-N
XLogP1.78
TPSA64.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
2-[[bis(prop-2-enyl)amino]methyl]phenol;oxalic acid
CID 163328185
N,N-bis[(2-hydroxyphenyl)methyl]acetamide
CID 88774811
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241
2-[[benzyl(prop-2-enyl)amino]methyl]phenol
CID 11391135
2-[benzyl(methyl)amino]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 86861731
benzene;2-ethylphenol
CID 159726745
calcium;hydride;2-(hydroxymethyl)phenol
CID 173090882
2-[[hydroxy(oxido)amino]methyl]phenol
CID 141185826
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid
CID 126468036
2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid
CID 19800414

Frequently Asked Questions

What is the IUPAC name of [(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid?
The IUPAC name of [(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid (CID 90758762) is [(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid.
What is the SMILES notation for [(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid?
The canonical SMILES for [(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid is O=C(O)N(S)N(S)Cc1ccccc1O.
What is the InChIKey of [(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid?
The InChIKey is JKTZYRRHGAYTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S2/c11-7-4-2-1-3-6(7)5-9(14)10(15)8(12)13/h1-4,11,14-15H,5H2,(H,12,13).
What are the key properties of [(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid?
[(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid has a molecular weight of 246.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxyphenyl)methyl-sulfanylamino]-sulfanylcarbamic acid is sourced from PubChem (CID 90758762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).