1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene

C10H8NO3S2- — CID 156630798

IUPAC1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene
SMILESO=S([O-])Nc1cc(S)c(O)c2ccccc12
InChIInChI=1S/C10H9NO3S2/c12-10-7-4-2-1-3-6(7)8(5-9(10)15)11-16(13)14/h1-5,11-12,15H,(H,13,14)/p-1
InChIKeyCCBJNSACSUAPIG-UHFFFAOYSA-M
MW254.31 g/mol
LogP2.04
Rot. Bonds2

About 1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene

1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene (PubChem CID 156630798) has the molecular formula C10H8NO3S2- and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene.

Molecular Properties

Compound Name1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene
PubChem CID156630798
Molecular FormulaC10H8NO3S2-
Molecular Weight254.31 g/mol
Exact Mass254.00
IUPAC Name1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene
SMILESO=S([O-])Nc1cc(S)c(O)c2ccccc12
InChIInChI=1S/C10H9NO3S2/c12-10-7-4-2-1-3-6(7)8(5-9(10)15)11-16(13)14/h1-5,11-12,15H,(H,13,14)/p-1
InChIKeyCCBJNSACSUAPIG-UHFFFAOYSA-M
XLogP2.04
TPSA72.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene?
The IUPAC name of 1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene (CID 156630798) is 1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene.
What is the SMILES notation for 1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene?
The canonical SMILES for 1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene is O=S([O-])Nc1cc(S)c(O)c2ccccc12.
What is the InChIKey of 1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene?
The InChIKey is CCBJNSACSUAPIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO3S2/c12-10-7-4-2-1-3-6(7)8(5-9(10)15)11-16(13)14/h1-5,11-12,15H,(H,13,14)/p-1.
What are the key properties of 1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene?
1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene has a molecular weight of 254.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-sulfanyl-4-(sulfinatoamino)naphthalene is sourced from PubChem (CID 156630798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).