N-prop-2-ynylthietan-3-amine;hydrochloride

C6H10ClNS — CID 122164045

IUPACN-prop-2-ynylthietan-3-amine;hydrochloride
SMILESC#CCNC1CSC1.Cl
InChIInChI=1S/C6H9NS.ClH/c1-2-3-7-6-4-8-5-6;/h1,6-7H,3-5H2;1H
InChIKeyQMNIOYHXXKLSKG-UHFFFAOYSA-N
MW163.67 g/mol
LogP0.75
Rot. Bonds2

About N-prop-2-ynylthietan-3-amine;hydrochloride

N-prop-2-ynylthietan-3-amine;hydrochloride (PubChem CID 122164045) has the molecular formula C6H10ClNS and a molecular weight of 163.67 g/mol. Its IUPAC name is N-prop-2-ynylthietan-3-amine;hydrochloride.

Molecular Properties

Compound NameN-prop-2-ynylthietan-3-amine;hydrochloride
PubChem CID122164045
Molecular FormulaC6H10ClNS
Molecular Weight163.67 g/mol
Exact Mass163.02
IUPAC NameN-prop-2-ynylthietan-3-amine;hydrochloride
SMILESC#CCNC1CSC1.Cl
InChIInChI=1S/C6H9NS.ClH/c1-2-3-7-6-4-8-5-6;/h1,6-7H,3-5H2;1H
InChIKeyQMNIOYHXXKLSKG-UHFFFAOYSA-N
XLogP0.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.67
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-prop-2-ynylthietan-3-amine;hydrochloride?
The IUPAC name of N-prop-2-ynylthietan-3-amine;hydrochloride (CID 122164045) is N-prop-2-ynylthietan-3-amine;hydrochloride.
What is the SMILES notation for N-prop-2-ynylthietan-3-amine;hydrochloride?
The canonical SMILES for N-prop-2-ynylthietan-3-amine;hydrochloride is C#CCNC1CSC1.Cl.
What is the InChIKey of N-prop-2-ynylthietan-3-amine;hydrochloride?
The InChIKey is QMNIOYHXXKLSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS.ClH/c1-2-3-7-6-4-8-5-6;/h1,6-7H,3-5H2;1H.
What are the key properties of N-prop-2-ynylthietan-3-amine;hydrochloride?
N-prop-2-ynylthietan-3-amine;hydrochloride has a molecular weight of 163.67 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynylthietan-3-amine;hydrochloride is sourced from PubChem (CID 122164045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).