2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid

C12H11NO3S2 — CID 90348656

IUPAC2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS)c2ccccc2c1O
InChIInChI=1S/C12H11NO3S2/c14-11(15)6-18-10-5-9(13-17)7-3-1-2-4-8(7)12(10)16/h1-5,13,16-17H,6H2,(H,14,15)
InChIKeyIYEYSPMMQFJOJU-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.98
Rot. Bonds4

About 2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid

2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid (PubChem CID 90348656) has the molecular formula C12H11NO3S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid
PubChem CID90348656
Molecular FormulaC12H11NO3S2
Molecular Weight281.36 g/mol
Exact Mass281.02
IUPAC Name2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS)c2ccccc2c1O
InChIInChI=1S/C12H11NO3S2/c14-11(15)6-18-10-5-9(13-17)7-3-1-2-4-8(7)12(10)16/h1-5,13,16-17H,6H2,(H,14,15)
InChIKeyIYEYSPMMQFJOJU-UHFFFAOYSA-N
XLogP2.98
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid (CID 90348656) is 2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS)c2ccccc2c1O.
What is the InChIKey of 2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is IYEYSPMMQFJOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S2/c14-11(15)6-18-10-5-9(13-17)7-3-1-2-4-8(7)12(10)16/h1-5,13,16-17H,6H2,(H,14,15).
What are the key properties of 2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid?
2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 281.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 90348656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).