2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid

C8H7Cl2NO3S — CID 142012463

IUPAC2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid
SMILESO=C(O)CNSc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C8H7Cl2NO3S/c9-4-1-5(10)8(14)6(2-4)15-11-3-7(12)13/h1-2,11,14H,3H2,(H,12,13)
InChIKeyHMTUZJFPNOMQJQ-UHFFFAOYSA-N
MW268.12 g/mol
LogP2.38
Rot. Bonds4

About 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid

2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid (PubChem CID 142012463) has the molecular formula C8H7Cl2NO3S and a molecular weight of 268.12 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid
PubChem CID142012463
Molecular FormulaC8H7Cl2NO3S
Molecular Weight268.12 g/mol
Exact Mass266.95
IUPAC Name2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid
SMILESO=C(O)CNSc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C8H7Cl2NO3S/c9-4-1-5(10)8(14)6(2-4)15-11-3-7(12)13/h1-2,11,14H,3H2,(H,12,13)
InChIKeyHMTUZJFPNOMQJQ-UHFFFAOYSA-N
XLogP2.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
CID 142012462
2-(3,5-dichloro-2-hydroxyphenyl)acetic acid
CID 70463293
2-[(4-chlorophenyl)sulfanylamino]acetic acid
CID 142012544
2-(2,4,6-trichloroanilino)acetic acid
CID 28992701
4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol
CID 91880419
3-(3,5-dichloro-2-hydroxyphenyl)propanoic acid
CID 54270247
2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid
CID 162681506
tetrakis(3,5-dichloro-2-hydroxybenzoic acid);titanium
CID 170560520
(2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid
CID 167971023
2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetamide
CID 16775959
acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 70616535
2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid
CID 134117053

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid?
The IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid (CID 142012463) is 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid is O=C(O)CNSc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid?
The InChIKey is HMTUZJFPNOMQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO3S/c9-4-1-5(10)8(14)6(2-4)15-11-3-7(12)13/h1-2,11,14H,3H2,(H,12,13).
What are the key properties of 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid?
2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid has a molecular weight of 268.12 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid is sourced from PubChem (CID 142012463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).