3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine

C11H17NOS — CID 58684174

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
SMILESCOc1ccc(CSCCCN)cc1
InChIInChI=1S/C11H17NOS/c1-13-11-5-3-10(4-6-11)9-14-8-2-7-12/h3-6H,2,7-9,12H2,1H3
InChIKeyRBMCNWXUOGDCME-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.28
Rot. Bonds6

About 3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine

3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine (PubChem CID 58684174) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
PubChem CID58684174
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
SMILESCOc1ccc(CSCCCN)cc1
InChIInChI=1S/C11H17NOS/c1-13-11-5-3-10(4-6-11)9-14-8-2-7-12/h3-6H,2,7-9,12H2,1H3
InChIKeyRBMCNWXUOGDCME-UHFFFAOYSA-N
XLogP2.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-methoxyphenyl)methylsulfanyl]propan-1-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 3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine (CID 58684174) is 3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine is COc1ccc(CSCCCN)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine?
The InChIKey is RBMCNWXUOGDCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-13-11-5-3-10(4-6-11)9-14-8-2-7-12/h3-6H,2,7-9,12H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine?
3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine has a molecular weight of 211.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 58684174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).