7-methylsulfanylheptan-1-amine

C8H19NS — CID 103691687

IUPAC7-methylsulfanylheptan-1-amine
SMILESCSCCCCCCCN
InChIInChI=1S/C8H19NS/c1-10-8-6-4-2-3-5-7-9/h2-9H2,1H3
InChIKeyPCEZWIUIFUEBME-UHFFFAOYSA-N
MW161.31 g/mol
LogP2.26
Rot. Bonds7

About 7-methylsulfanylheptan-1-amine

7-methylsulfanylheptan-1-amine (PubChem CID 103691687) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is 7-methylsulfanylheptan-1-amine.

Molecular Properties

Compound Name7-methylsulfanylheptan-1-amine
PubChem CID103691687
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC Name7-methylsulfanylheptan-1-amine
SMILESCSCCCCCCCN
InChIInChI=1S/C8H19NS/c1-10-8-6-4-2-3-5-7-9/h2-9H2,1H3
InChIKeyPCEZWIUIFUEBME-UHFFFAOYSA-N
XLogP2.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 52.26
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 7-methylsulfanylheptan-1-amine?
The IUPAC name of 7-methylsulfanylheptan-1-amine (CID 103691687) is 7-methylsulfanylheptan-1-amine.
What is the SMILES notation for 7-methylsulfanylheptan-1-amine?
The canonical SMILES for 7-methylsulfanylheptan-1-amine is CSCCCCCCCN.
What is the InChIKey of 7-methylsulfanylheptan-1-amine?
The InChIKey is PCEZWIUIFUEBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NS/c1-10-8-6-4-2-3-5-7-9/h2-9H2,1H3.
What are the key properties of 7-methylsulfanylheptan-1-amine?
7-methylsulfanylheptan-1-amine has a molecular weight of 161.31 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanylheptan-1-amine is sourced from PubChem (CID 103691687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).