3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine

C9H19NOS — CID 60919431

IUPAC3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine
SMILESCSCCCNCC1CCOC1
InChIInChI=1S/C9H19NOS/c1-12-6-2-4-10-7-9-3-5-11-8-9/h9-10H,2-8H2,1H3
InChIKeyHBJLUXHQNPXGEX-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.37
Rot. Bonds6

About 3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine

3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine (PubChem CID 60919431) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine
PubChem CID60919431
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine
SMILESCSCCCNCC1CCOC1
InChIInChI=1S/C9H19NOS/c1-12-6-2-4-10-7-9-3-5-11-8-9/h9-10H,2-8H2,1H3
InChIKeyHBJLUXHQNPXGEX-UHFFFAOYSA-N
XLogP1.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine (CID 60919431) is 3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine is CSCCCNCC1CCOC1.
What is the InChIKey of 3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine?
The InChIKey is HBJLUXHQNPXGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-12-6-2-4-10-7-9-3-5-11-8-9/h9-10H,2-8H2,1H3.
What are the key properties of 3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine?
3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine has a molecular weight of 189.32 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(oxolan-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 60919431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).