[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium

C10H16NOS2+ — CID 7004666

IUPAC[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium
SMILESC=CC[NH2+]C[C@H](O)CSc1cccs1
InChIInChI=1S/C10H15NOS2/c1-2-5-11-7-9(12)8-14-10-4-3-6-13-10/h2-4,6,9,11-12H,1,5,7-8H2/p+1/t9-/m0/s1
InChIKeyIXOCGJIWZWSIHA-VIFPVBQESA-O
MW230.38 g/mol
LogP0.95
Rot. Bonds7

About [(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium

[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium (PubChem CID 7004666) has the molecular formula C10H16NOS2+ and a molecular weight of 230.38 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium
PubChem CID7004666
Molecular FormulaC10H16NOS2+
Molecular Weight230.38 g/mol
Exact Mass230.07
IUPAC Name[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium
SMILESC=CC[NH2+]C[C@H](O)CSc1cccs1
InChIInChI=1S/C10H15NOS2/c1-2-5-11-7-9(12)8-14-10-4-3-6-13-10/h2-4,6,9,11-12H,1,5,7-8H2/p+1/t9-/m0/s1
InChIKeyIXOCGJIWZWSIHA-VIFPVBQESA-O
XLogP0.95
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium?
The IUPAC name of [(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium (CID 7004666) is [(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium?
The canonical SMILES for [(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium is C=CC[NH2+]C[C@H](O)CSc1cccs1.
What is the InChIKey of [(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium?
The InChIKey is IXOCGJIWZWSIHA-VIFPVBQESA-O. The full InChI is InChI=1S/C10H15NOS2/c1-2-5-11-7-9(12)8-14-10-4-3-6-13-10/h2-4,6,9,11-12H,1,5,7-8H2/p+1/t9-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium?
[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium has a molecular weight of 230.38 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]-prop-2-enylazanium is sourced from PubChem (CID 7004666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).