1-(1,4-oxathian-2-yl)prop-2-yn-1-amine

C7H11NOS — CID 79962917

IUPAC1-(1,4-oxathian-2-yl)prop-2-yn-1-amine
SMILESC#CC(N)C1CSCCO1
InChIInChI=1S/C7H11NOS/c1-2-6(8)7-5-10-4-3-9-7/h1,6-7H,3-5,8H2
InChIKeyHQEKTBWQAAHTQT-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.08
Rot. Bonds1

About 1-(1,4-oxathian-2-yl)prop-2-yn-1-amine

1-(1,4-oxathian-2-yl)prop-2-yn-1-amine (PubChem CID 79962917) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 1-(1,4-oxathian-2-yl)prop-2-yn-1-amine.

Molecular Properties

Compound Name1-(1,4-oxathian-2-yl)prop-2-yn-1-amine
PubChem CID79962917
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name1-(1,4-oxathian-2-yl)prop-2-yn-1-amine
SMILESC#CC(N)C1CSCCO1
InChIInChI=1S/C7H11NOS/c1-2-6(8)7-5-10-4-3-9-7/h1,6-7H,3-5,8H2
InChIKeyHQEKTBWQAAHTQT-UHFFFAOYSA-N
XLogP0.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,4-Oxathian-2-yl)methanamine
CID 79902582
1-(1,4-Oxathian-2-yl)ethanamine
CID 79962029
1-(1,4-Oxathian-2-yl)but-3-yn-1-amine
CID 79963024
1-(1,4-Oxathian-2-yl)propan-1-amine
CID 79963118
1-(1,4-Oxathian-2-yl)pent-3-yn-1-amine
CID 79963123
N-methyl-1-(1,4-oxathian-2-yl)prop-2-yn-1-amine
CID 79963327
1-(1,4-Oxathian-2-yl)pent-4-yn-1-amine
CID 79963617
3-Ethoxythian-4-amine
CID 82415370
4-Ethoxythian-3-amine
CID 82415371
(1S)-1-(1,4-oxathian-2-yl)ethanamine
CID 104932040
(1R)-1-(1,4-oxathian-2-yl)ethanamine
CID 104932096
(1R)-1-(1,4-oxathian-2-yl)propan-1-amine
CID 104932179

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxathian-2-yl)prop-2-yn-1-amine?
The IUPAC name of 1-(1,4-oxathian-2-yl)prop-2-yn-1-amine (CID 79962917) is 1-(1,4-oxathian-2-yl)prop-2-yn-1-amine.
What is the SMILES notation for 1-(1,4-oxathian-2-yl)prop-2-yn-1-amine?
The canonical SMILES for 1-(1,4-oxathian-2-yl)prop-2-yn-1-amine is C#CC(N)C1CSCCO1.
What is the InChIKey of 1-(1,4-oxathian-2-yl)prop-2-yn-1-amine?
The InChIKey is HQEKTBWQAAHTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-2-6(8)7-5-10-4-3-9-7/h1,6-7H,3-5,8H2.
What are the key properties of 1-(1,4-oxathian-2-yl)prop-2-yn-1-amine?
1-(1,4-oxathian-2-yl)prop-2-yn-1-amine has a molecular weight of 157.24 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxathian-2-yl)prop-2-yn-1-amine is sourced from PubChem (CID 79962917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).