(2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol

C19H25N2OS+ — CID 90680516

IUPAC(2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol
SMILESSC1=[NH+][C@H](c2ccccc2)N(C[C@@H]2CCCO2)C2=C1CCCC2
InChIInChI=1S/C19H24N2OS/c23-19-16-10-4-5-11-17(16)21(13-15-9-6-12-22-15)18(20-19)14-7-2-1-3-8-14/h1-3,7-8,15,18H,4-6,9-13H2,(H,20,23)/p+1/t15-,18-/m0/s1
InChIKeyRXVQOODXQFDNAH-YJBOKZPZSA-O
MW329.49 g/mol
LogP2.42
Rot. Bonds3

About (2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol

(2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol (PubChem CID 90680516) has the molecular formula C19H25N2OS+ and a molecular weight of 329.49 g/mol. Its IUPAC name is (2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol.

Molecular Properties

Compound Name(2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol
PubChem CID90680516
Molecular FormulaC19H25N2OS+
Molecular Weight329.49 g/mol
Exact Mass329.17
IUPAC Name(2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol
SMILESSC1=[NH+][C@H](c2ccccc2)N(C[C@@H]2CCCO2)C2=C1CCCC2
InChIInChI=1S/C19H24N2OS/c23-19-16-10-4-5-11-17(16)21(13-15-9-6-12-22-15)18(20-19)14-7-2-1-3-8-14/h1-3,7-8,15,18H,4-6,9-13H2,(H,20,23)/p+1/t15-,18-/m0/s1
InChIKeyRXVQOODXQFDNAH-YJBOKZPZSA-O
XLogP2.42
TPSA26.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol?
The IUPAC name of (2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol (CID 90680516) is (2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol.
What is the SMILES notation for (2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol?
The canonical SMILES for (2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol is SC1=[NH+][C@H](c2ccccc2)N(C[C@@H]2CCCO2)C2=C1CCCC2.
What is the InChIKey of (2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol?
The InChIKey is RXVQOODXQFDNAH-YJBOKZPZSA-O. The full InChI is InChI=1S/C19H24N2OS/c23-19-16-10-4-5-11-17(16)21(13-15-9-6-12-22-15)18(20-19)14-7-2-1-3-8-14/h1-3,7-8,15,18H,4-6,9-13H2,(H,20,23)/p+1/t15-,18-/m0/s1.
What are the key properties of (2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol?
(2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol has a molecular weight of 329.49 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol is sourced from PubChem (CID 90680516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).