N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine

C8H15NOS — CID 146182588

IUPACN-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine
SMILESCCCNCC1OCC=CS1
InChIInChI=1S/C8H15NOS/c1-2-4-9-7-8-10-5-3-6-11-8/h3,6,8-9H,2,4-5,7H2,1H3
InChIKeyLNNVSJRUVFCBCF-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.59
Rot. Bonds4

About N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine

N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine (PubChem CID 146182588) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine
PubChem CID146182588
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC NameN-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine
SMILESCCCNCC1OCC=CS1
InChIInChI=1S/C8H15NOS/c1-2-4-9-7-8-10-5-3-6-11-8/h3,6,8-9H,2,4-5,7H2,1H3
InChIKeyLNNVSJRUVFCBCF-UHFFFAOYSA-N
XLogP1.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.59
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 N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine?
The IUPAC name of N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine (CID 146182588) is N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine?
The canonical SMILES for N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine is CCCNCC1OCC=CS1.
What is the InChIKey of N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine?
The InChIKey is LNNVSJRUVFCBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-2-4-9-7-8-10-5-3-6-11-8/h3,6,8-9H,2,4-5,7H2,1H3.
What are the key properties of N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine?
N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine has a molecular weight of 173.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6H-1,3-oxathiin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 146182588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).