3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine

C8H10INS — CID 135081601

IUPAC3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine
SMILESCSC1=C(N)C=CC=CC1I
InChIInChI=1S/C8H10INS/c1-11-8-6(9)4-2-3-5-7(8)10/h2-6H,10H2,1H3
InChIKeyJFIZQJCTSLHUAU-UHFFFAOYSA-N
MW279.15 g/mol
LogP2.45
Rot. Bonds1

About 3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine

3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine (PubChem CID 135081601) has the molecular formula C8H10INS and a molecular weight of 279.15 g/mol. Its IUPAC name is 3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine
PubChem CID135081601
Molecular FormulaC8H10INS
Molecular Weight279.15 g/mol
Exact Mass278.96
IUPAC Name3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine
SMILESCSC1=C(N)C=CC=CC1I
InChIInChI=1S/C8H10INS/c1-11-8-6(9)4-2-3-5-7(8)10/h2-6H,10H2,1H3
InChIKeyJFIZQJCTSLHUAU-UHFFFAOYSA-N
XLogP2.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine (CID 135081601) is 3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine is CSC1=C(N)C=CC=CC1I.
What is the InChIKey of 3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is JFIZQJCTSLHUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10INS/c1-11-8-6(9)4-2-3-5-7(8)10/h2-6H,10H2,1H3.
What are the key properties of 3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine?
3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 279.15 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methylsulfanylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 135081601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).