S-pyren-1-ylthiohydroxylamine

C16H11NS — CID 143295411

IUPACS-pyren-1-ylthiohydroxylamine
SMILESNSc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H11NS/c17-18-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2
InChIKeyLXIHOULDGGRLDQ-UHFFFAOYSA-N
MW249.34 g/mol
LogP4.55
Rot. Bonds1

About S-pyren-1-ylthiohydroxylamine

S-pyren-1-ylthiohydroxylamine (PubChem CID 143295411) has the molecular formula C16H11NS and a molecular weight of 249.34 g/mol. Its IUPAC name is S-pyren-1-ylthiohydroxylamine.

Molecular Properties

Compound NameS-pyren-1-ylthiohydroxylamine
PubChem CID143295411
Molecular FormulaC16H11NS
Molecular Weight249.34 g/mol
Exact Mass249.06
IUPAC NameS-pyren-1-ylthiohydroxylamine
SMILESNSc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H11NS/c17-18-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2
InChIKeyLXIHOULDGGRLDQ-UHFFFAOYSA-N
XLogP4.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-pyren-1-ylsulfanylmethanamine
CID 141336448
pyren-1-amine
CID 15352
1,8-di(pyren-1-yl)pyrene
CID 58915622
methylsulfanyl(pyren-1-ylsulfanyl)methanethione
CID 118247422
pyrene;dihydrobromide
CID 172822251
pyrene;zirconium
CID 175873743
pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine
CID 175402648
bis(pyren-1-ylmethanamine);dihydrochloride
CID 159102456
1-pyren-1-ylpropan-1-amine
CID 57432894
2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid
CID 91110719
benzo[e]pyrene
CID 9128
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310

Frequently Asked Questions

What is the IUPAC name of S-pyren-1-ylthiohydroxylamine?
The IUPAC name of S-pyren-1-ylthiohydroxylamine (CID 143295411) is S-pyren-1-ylthiohydroxylamine.
What is the SMILES notation for S-pyren-1-ylthiohydroxylamine?
The canonical SMILES for S-pyren-1-ylthiohydroxylamine is NSc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of S-pyren-1-ylthiohydroxylamine?
The InChIKey is LXIHOULDGGRLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NS/c17-18-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2.
What are the key properties of S-pyren-1-ylthiohydroxylamine?
S-pyren-1-ylthiohydroxylamine has a molecular weight of 249.34 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyren-1-ylthiohydroxylamine is sourced from PubChem (CID 143295411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).