1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid

C10H14N2O3S — CID 54572748

IUPAC1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid
SMILESCNCSc1ccc(COO)cc1.N=C=O
InChIInChI=1S/C9H13NO2S.CHNO/c1-10-7-13-9-4-2-8(3-5-9)6-12-11;2-1-3/h2-5,10-11H,6-7H2,1H3;2H
InChIKeyZYLVVOWPSDIATO-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.85
Rot. Bonds5

About 1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid

1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid (PubChem CID 54572748) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid.

Molecular Properties

Compound Name1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid
PubChem CID54572748
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid
SMILESCNCSc1ccc(COO)cc1.N=C=O
InChIInChI=1S/C9H13NO2S.CHNO/c1-10-7-13-9-4-2-8(3-5-9)6-12-11;2-1-3/h2-5,10-11H,6-7H2,1H3;2H
InChIKeyZYLVVOWPSDIATO-UHFFFAOYSA-N
XLogP1.85
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid?
The IUPAC name of 1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid (CID 54572748) is 1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid.
What is the SMILES notation for 1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid?
The canonical SMILES for 1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid is CNCSc1ccc(COO)cc1.N=C=O.
What is the InChIKey of 1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid?
The InChIKey is ZYLVVOWPSDIATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S.CHNO/c1-10-7-13-9-4-2-8(3-5-9)6-12-11;2-1-3/h2-5,10-11H,6-7H2,1H3;2H.
What are the key properties of 1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid?
1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid has a molecular weight of 242.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroperoxymethyl)phenyl]sulfanyl-N-methylmethanamine;isocyanic acid is sourced from PubChem (CID 54572748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).