2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine

C9H15NS — CID 142131659

IUPAC2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine
SMILESNCCSCC1=CCCC=C1
InChIInChI=1S/C9H15NS/c10-6-7-11-8-9-4-2-1-3-5-9/h2,4-5H,1,3,6-8,10H2
InChIKeyHEDZFPSUQJQKDX-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.95
Rot. Bonds4

About 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine

2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine (PubChem CID 142131659) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine
PubChem CID142131659
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine
SMILESNCCSCC1=CCCC=C1
InChIInChI=1S/C9H15NS/c10-6-7-11-8-9-4-2-1-3-5-9/h2,4-5H,1,3,6-8,10H2
InChIKeyHEDZFPSUQJQKDX-UHFFFAOYSA-N
XLogP1.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine (CID 142131659) is 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine is NCCSCC1=CCCC=C1.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine?
The InChIKey is HEDZFPSUQJQKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c10-6-7-11-8-9-4-2-1-3-5-9/h2,4-5H,1,3,6-8,10H2.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine?
2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine has a molecular weight of 169.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)ethanamine is sourced from PubChem (CID 142131659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).