S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine

C8H11NS — CID 123413645

IUPACS-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine
SMILESCC1C=C(SN)C=C=CC1
InChIInChI=1S/C8H11NS/c1-7-4-2-3-5-8(6-7)10-9/h2,5-7H,4,9H2,1H3
InChIKeyDOHCBNAUBUXBOT-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.23
Rot. Bonds1

About S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine

S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine (PubChem CID 123413645) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine.

Molecular Properties

Compound NameS-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine
PubChem CID123413645
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC NameS-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine
SMILESCC1C=C(SN)C=C=CC1
InChIInChI=1S/C8H11NS/c1-7-4-2-3-5-8(6-7)10-9/h2,5-7H,4,9H2,1H3
InChIKeyDOHCBNAUBUXBOT-UHFFFAOYSA-N
XLogP2.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine?
The IUPAC name of S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine (CID 123413645) is S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine.
What is the SMILES notation for S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine?
The canonical SMILES for S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine is CC1C=C(SN)C=C=CC1.
What is the InChIKey of S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine?
The InChIKey is DOHCBNAUBUXBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-7-4-2-3-5-8(6-7)10-9/h2,5-7H,4,9H2,1H3.
What are the key properties of S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine?
S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine has a molecular weight of 153.25 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylcyclohepta-1,5,6-trien-1-yl)thiohydroxylamine is sourced from PubChem (CID 123413645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).