cyclohexa-1,5-dien-1-ylsulfanylmethanamine

C7H11NS — CID 146908843

IUPACcyclohexa-1,5-dien-1-ylsulfanylmethanamine
SMILESNCSC1=CCCC=C1
InChIInChI=1S/C7H11NS/c8-6-9-7-4-2-1-3-5-7/h2,4-5H,1,3,6,8H2
InChIKeyAAXHIKRRWNYYBO-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.87
Rot. Bonds2

About cyclohexa-1,5-dien-1-ylsulfanylmethanamine

cyclohexa-1,5-dien-1-ylsulfanylmethanamine (PubChem CID 146908843) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylsulfanylmethanamine.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylsulfanylmethanamine
PubChem CID146908843
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Namecyclohexa-1,5-dien-1-ylsulfanylmethanamine
SMILESNCSC1=CCCC=C1
InChIInChI=1S/C7H11NS/c8-6-9-7-4-2-1-3-5-7/h2,4-5H,1,3,6,8H2
InChIKeyAAXHIKRRWNYYBO-UHFFFAOYSA-N
XLogP1.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylsulfanylmethanamine?
The IUPAC name of cyclohexa-1,5-dien-1-ylsulfanylmethanamine (CID 146908843) is cyclohexa-1,5-dien-1-ylsulfanylmethanamine.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylsulfanylmethanamine?
The canonical SMILES for cyclohexa-1,5-dien-1-ylsulfanylmethanamine is NCSC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylsulfanylmethanamine?
The InChIKey is AAXHIKRRWNYYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c8-6-9-7-4-2-1-3-5-7/h2,4-5H,1,3,6,8H2.
What are the key properties of cyclohexa-1,5-dien-1-ylsulfanylmethanamine?
cyclohexa-1,5-dien-1-ylsulfanylmethanamine has a molecular weight of 141.24 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylsulfanylmethanamine is sourced from PubChem (CID 146908843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).