[(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium

C12H23N2OS+ — CID 144712037

IUPAC[(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium
SMILESC[SH+]C[C@H](CCO)CCCCn1ccnc1
InChIInChI=1S/C12H22N2OS/c1-16-10-12(5-9-15)4-2-3-7-14-8-6-13-11-14/h6,8,11-12,15H,2-5,7,9-10H2,1H3/p+1/t12-/m0/s1
InChIKeyOCDNQLYHGQKULN-LBPRGKRZSA-O
MW243.40 g/mol
LogP1.50
Rot. Bonds9

About [(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium

[(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium (PubChem CID 144712037) has the molecular formula C12H23N2OS+ and a molecular weight of 243.40 g/mol. Its IUPAC name is [(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium.

Molecular Properties

Compound Name[(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium
PubChem CID144712037
Molecular FormulaC12H23N2OS+
Molecular Weight243.40 g/mol
Exact Mass243.15
IUPAC Name[(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium
SMILESC[SH+]C[C@H](CCO)CCCCn1ccnc1
InChIInChI=1S/C12H22N2OS/c1-16-10-12(5-9-15)4-2-3-7-14-8-6-13-11-14/h6,8,11-12,15H,2-5,7,9-10H2,1H3/p+1/t12-/m0/s1
InChIKeyOCDNQLYHGQKULN-LBPRGKRZSA-O
XLogP1.50
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium?
The IUPAC name of [(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium (CID 144712037) is [(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium.
What is the SMILES notation for [(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium?
The canonical SMILES for [(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium is C[SH+]C[C@H](CCO)CCCCn1ccnc1.
What is the InChIKey of [(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium?
The InChIKey is OCDNQLYHGQKULN-LBPRGKRZSA-O. The full InChI is InChI=1S/C12H22N2OS/c1-16-10-12(5-9-15)4-2-3-7-14-8-6-13-11-14/h6,8,11-12,15H,2-5,7,9-10H2,1H3/p+1/t12-/m0/s1.
What are the key properties of [(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium?
[(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium has a molecular weight of 243.40 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-hydroxyethyl)-6-imidazol-1-ylhexyl]-methylsulfanium is sourced from PubChem (CID 144712037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).