1-[2-(oxan-4-yl)ethylamino]ethanethiol

C9H19NOS — CID 123650527

IUPAC1-[2-(oxan-4-yl)ethylamino]ethanethiol
SMILESCC(S)NCCC1CCOCC1
InChIInChI=1S/C9H19NOS/c1-8(12)10-5-2-9-3-6-11-7-4-9/h8-10,12H,2-7H2,1H3
InChIKeyAJGGIKCFKVYYKF-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.67
Rot. Bonds4

About 1-[2-(oxan-4-yl)ethylamino]ethanethiol

1-[2-(oxan-4-yl)ethylamino]ethanethiol (PubChem CID 123650527) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)ethylamino]ethanethiol.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)ethylamino]ethanethiol
PubChem CID123650527
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name1-[2-(oxan-4-yl)ethylamino]ethanethiol
SMILESCC(S)NCCC1CCOCC1
InChIInChI=1S/C9H19NOS/c1-8(12)10-5-2-9-3-6-11-7-4-9/h8-10,12H,2-7H2,1H3
InChIKeyAJGGIKCFKVYYKF-UHFFFAOYSA-N
XLogP1.67
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)ethylamino]ethanethiol?
The IUPAC name of 1-[2-(oxan-4-yl)ethylamino]ethanethiol (CID 123650527) is 1-[2-(oxan-4-yl)ethylamino]ethanethiol.
What is the SMILES notation for 1-[2-(oxan-4-yl)ethylamino]ethanethiol?
The canonical SMILES for 1-[2-(oxan-4-yl)ethylamino]ethanethiol is CC(S)NCCC1CCOCC1.
What is the InChIKey of 1-[2-(oxan-4-yl)ethylamino]ethanethiol?
The InChIKey is AJGGIKCFKVYYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-8(12)10-5-2-9-3-6-11-7-4-9/h8-10,12H,2-7H2,1H3.
What are the key properties of 1-[2-(oxan-4-yl)ethylamino]ethanethiol?
1-[2-(oxan-4-yl)ethylamino]ethanethiol has a molecular weight of 189.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)ethylamino]ethanethiol is sourced from PubChem (CID 123650527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).