1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine

C9H19NOS — CID 154956115

IUPAC1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine
SMILESCSC(C)NCC1CCOCC1
InChIInChI=1S/C9H19NOS/c1-8(12-2)10-7-9-3-5-11-6-4-9/h8-10H,3-7H2,1-2H3
InChIKeyWXSBRCSZEAQCTF-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.71
Rot. Bonds4

About 1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine

1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine (PubChem CID 154956115) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine
PubChem CID154956115
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine
SMILESCSC(C)NCC1CCOCC1
InChIInChI=1S/C9H19NOS/c1-8(12-2)10-7-9-3-5-11-6-4-9/h8-10H,3-7H2,1-2H3
InChIKeyWXSBRCSZEAQCTF-UHFFFAOYSA-N
XLogP1.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine 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 1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine?
The IUPAC name of 1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine (CID 154956115) is 1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine?
The canonical SMILES for 1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine is CSC(C)NCC1CCOCC1.
What is the InChIKey of 1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine?
The InChIKey is WXSBRCSZEAQCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-8(12-2)10-7-9-3-5-11-6-4-9/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine?
1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine has a molecular weight of 189.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-N-(oxan-4-ylmethyl)ethanamine is sourced from PubChem (CID 154956115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).