N-methylsulfanylheptan-3-amine

C8H19NS — CID 123577419

IUPACN-methylsulfanylheptan-3-amine
SMILESCCCCC(CC)NSC
InChIInChI=1S/C8H19NS/c1-4-6-7-8(5-2)9-10-3/h8-9H,4-7H2,1-3H3
InChIKeyJIKQGCBPDCOACJ-UHFFFAOYSA-N
MW161.31 g/mol
LogP2.82
Rot. Bonds6

About N-methylsulfanylheptan-3-amine

N-methylsulfanylheptan-3-amine (PubChem CID 123577419) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is N-methylsulfanylheptan-3-amine.

Molecular Properties

Compound NameN-methylsulfanylheptan-3-amine
PubChem CID123577419
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC NameN-methylsulfanylheptan-3-amine
SMILESCCCCC(CC)NSC
InChIInChI=1S/C8H19NS/c1-4-6-7-8(5-2)9-10-3/h8-9H,4-7H2,1-3H3
InChIKeyJIKQGCBPDCOACJ-UHFFFAOYSA-N
XLogP2.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-methylsulfanylheptan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methylsulfanylheptan-3-amine?
The IUPAC name of N-methylsulfanylheptan-3-amine (CID 123577419) is N-methylsulfanylheptan-3-amine.
What is the SMILES notation for N-methylsulfanylheptan-3-amine?
The canonical SMILES for N-methylsulfanylheptan-3-amine is CCCCC(CC)NSC.
What is the InChIKey of N-methylsulfanylheptan-3-amine?
The InChIKey is JIKQGCBPDCOACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NS/c1-4-6-7-8(5-2)9-10-3/h8-9H,4-7H2,1-3H3.
What are the key properties of N-methylsulfanylheptan-3-amine?
N-methylsulfanylheptan-3-amine has a molecular weight of 161.31 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanylheptan-3-amine is sourced from PubChem (CID 123577419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).