[2-(oxan-4-yl)ethylamino]methanethiol

C8H17NOS — CID 115228335

IUPAC[2-(oxan-4-yl)ethylamino]methanethiol
SMILESSCNCCC1CCOCC1
InChIInChI=1S/C8H17NOS/c11-7-9-4-1-8-2-5-10-6-3-8/h8-9,11H,1-7H2
InChIKeyVKLWMMJGKOOVJV-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.28
Rot. Bonds4

About [2-(oxan-4-yl)ethylamino]methanethiol

[2-(oxan-4-yl)ethylamino]methanethiol (PubChem CID 115228335) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is [2-(oxan-4-yl)ethylamino]methanethiol.

Molecular Properties

Compound Name[2-(oxan-4-yl)ethylamino]methanethiol
PubChem CID115228335
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name[2-(oxan-4-yl)ethylamino]methanethiol
SMILESSCNCCC1CCOCC1
InChIInChI=1S/C8H17NOS/c11-7-9-4-1-8-2-5-10-6-3-8/h8-9,11H,1-7H2
InChIKeyVKLWMMJGKOOVJV-UHFFFAOYSA-N
XLogP1.28
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(oxan-4-yl)ethylamino]propane-1-thiol
CID 115225191
3-[[2-(oxan-4-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214330
1-[[2-(oxan-4-yl)ethylamino]methyl]azetidin-3-ol
CID 67355346
2-(oxan-4-yl)-N-(2-pyrrolidin-2-ylethyl)ethanamine
CID 115210453
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(oxan-4-yl)ethanamine
CID 115244358
2-methyl-N'-[2-(oxan-4-yl)ethyl]butane-1,4-diamine
CID 115203437
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(oxan-4-yl)ethanamine
CID 115245941
3,3,3-trifluoro-N-[2-(oxolan-3-yl)ethyl]propan-1-amine
CID 102672424
2-(oxan-4-yl)ethylurea
CID 68798130
2-(oxan-4-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 46784228
N-(cyclobutylmethyl)-2-(oxolan-3-yl)ethanamine
CID 102671743
2-(oxan-4-yl)ethylazanium
CID 7022154

Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-yl)ethylamino]methanethiol?
The IUPAC name of [2-(oxan-4-yl)ethylamino]methanethiol (CID 115228335) is [2-(oxan-4-yl)ethylamino]methanethiol.
What is the SMILES notation for [2-(oxan-4-yl)ethylamino]methanethiol?
The canonical SMILES for [2-(oxan-4-yl)ethylamino]methanethiol is SCNCCC1CCOCC1.
What is the InChIKey of [2-(oxan-4-yl)ethylamino]methanethiol?
The InChIKey is VKLWMMJGKOOVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c11-7-9-4-1-8-2-5-10-6-3-8/h8-9,11H,1-7H2.
What are the key properties of [2-(oxan-4-yl)ethylamino]methanethiol?
[2-(oxan-4-yl)ethylamino]methanethiol has a molecular weight of 175.30 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-yl)ethylamino]methanethiol is sourced from PubChem (CID 115228335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).