3-[2-(oxan-4-yl)ethylamino]propane-1-thiol

C10H21NOS — CID 115225191

IUPAC3-[2-(oxan-4-yl)ethylamino]propane-1-thiol
SMILESSCCCNCCC1CCOCC1
InChIInChI=1S/C10H21NOS/c13-9-1-5-11-6-2-10-3-7-12-8-4-10/h10-11,13H,1-9H2
InChIKeyNPUUEFCCMMPBLK-UHFFFAOYSA-N
MW203.35 g/mol
LogP1.71
Rot. Bonds6

About 3-[2-(oxan-4-yl)ethylamino]propane-1-thiol

3-[2-(oxan-4-yl)ethylamino]propane-1-thiol (PubChem CID 115225191) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is 3-[2-(oxan-4-yl)ethylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(oxan-4-yl)ethylamino]propane-1-thiol
PubChem CID115225191
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Name3-[2-(oxan-4-yl)ethylamino]propane-1-thiol
SMILESSCCCNCCC1CCOCC1
InChIInChI=1S/C10H21NOS/c13-9-1-5-11-6-2-10-3-7-12-8-4-10/h10-11,13H,1-9H2
InChIKeyNPUUEFCCMMPBLK-UHFFFAOYSA-N
XLogP1.71
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(oxan-4-yl)ethylamino]methanethiol
CID 115228335
3-(oxan-4-ylamino)propane-1-thiol
CID 115224666
2-(oxan-4-yl)-N-(2-pyrrolidin-2-ylethyl)ethanamine
CID 115210453
3-[[2-(oxan-4-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214330
2-methyl-N'-[2-(oxan-4-yl)ethyl]butane-1,4-diamine
CID 115203437
4-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)butan-1-amine
CID 114191042
1-[[2-(oxan-4-yl)ethylamino]methyl]azetidin-3-ol
CID 67355346
3,3,3-trifluoro-N-[2-(oxolan-3-yl)ethyl]propan-1-amine
CID 102672424
N-(2-butoxyethyl)-4-(oxan-4-yl)butan-1-amine
CID 114191011
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(oxan-4-yl)ethanamine
CID 115244358
N-(2-cyclopropylethyl)-3-fluoropropan-1-amine
CID 81106705
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(oxan-4-yl)ethanamine
CID 115245941

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-4-yl)ethylamino]propane-1-thiol?
The IUPAC name of 3-[2-(oxan-4-yl)ethylamino]propane-1-thiol (CID 115225191) is 3-[2-(oxan-4-yl)ethylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(oxan-4-yl)ethylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(oxan-4-yl)ethylamino]propane-1-thiol is SCCCNCCC1CCOCC1.
What is the InChIKey of 3-[2-(oxan-4-yl)ethylamino]propane-1-thiol?
The InChIKey is NPUUEFCCMMPBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS/c13-9-1-5-11-6-2-10-3-7-12-8-4-10/h10-11,13H,1-9H2.
What are the key properties of 3-[2-(oxan-4-yl)ethylamino]propane-1-thiol?
3-[2-(oxan-4-yl)ethylamino]propane-1-thiol has a molecular weight of 203.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-4-yl)ethylamino]propane-1-thiol is sourced from PubChem (CID 115225191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).