3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine

C13H17NOS2 — CID 107754405

IUPAC3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCC1OCCC1SCc1cc(C#CCN)cs1
InChIInChI=1S/C13H17NOS2/c1-10-13(4-6-15-10)17-9-12-7-11(8-16-12)3-2-5-14/h7-8,10,13H,4-6,9,14H2,1H3
InChIKeyUDXYIOZHMWGMTR-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.47
Rot. Bonds3

About 3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine

3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 107754405) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID107754405
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCC1OCCC1SCc1cc(C#CCN)cs1
InChIInChI=1S/C13H17NOS2/c1-10-13(4-6-15-10)17-9-12-7-11(8-16-12)3-2-5-14/h7-8,10,13H,4-6,9,14H2,1H3
InChIKeyUDXYIOZHMWGMTR-UHFFFAOYSA-N
XLogP2.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine (CID 107754405) is 3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine is CC1OCCC1SCc1cc(C#CCN)cs1.
What is the InChIKey of 3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is UDXYIOZHMWGMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c1-10-13(4-6-15-10)17-9-12-7-11(8-16-12)3-2-5-14/h7-8,10,13H,4-6,9,14H2,1H3.
What are the key properties of 3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 267.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 107754405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).