O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate

C12H12N2OS — CID 22798678

IUPACO-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate
SMILESS=CO[C@@H](Cn1ccnc1)c1ccccc1
InChIInChI=1S/C12H12N2OS/c16-10-15-12(8-14-7-6-13-9-14)11-4-2-1-3-5-11/h1-7,9-10,12H,8H2/t12-/m0/s1
InChIKeyNITPFYDGDAPFRY-LBPRGKRZSA-N
MW232.31 g/mol
LogP2.60
Rot. Bonds5

About O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate

O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate (PubChem CID 22798678) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate.

Molecular Properties

Compound NameO-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate
PubChem CID22798678
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC NameO-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate
SMILESS=CO[C@@H](Cn1ccnc1)c1ccccc1
InChIInChI=1S/C12H12N2OS/c16-10-15-12(8-14-7-6-13-9-14)11-4-2-1-3-5-11/h1-7,9-10,12H,8H2/t12-/m0/s1
InChIKeyNITPFYDGDAPFRY-LBPRGKRZSA-N
XLogP2.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727
(2-imidazol-1-yl-1-phenylethyl) methanedithioate
CID 21421121
2-imidazol-1-yl-1-phenylethanamine
CID 5195236
(2-imidazol-1-yl-1-phenylethyl) N-phenylcarbamate
CID 164618765
3-imidazol-1-yl-2-phenylpropan-1-amine
CID 64538242
9-(2-imidazol-1-yl-1-phenylethoxy)nonan-2-one
CID 142869426
1-[2-(4-fluorophenyl)-2-phenylethyl]imidazole
CID 14211259
1-[2-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enoxy]ethyl]imidazole
CID 6476079
1-[2-(3-bromophenyl)-2-phenylmethoxyethyl]imidazole
CID 155549556
1-imidazol-1-yl-N-(1-phenylethyl)propan-2-amine
CID 43749763
1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516
1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]imidazole
CID 21443191

Frequently Asked Questions

What is the IUPAC name of O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate?
The IUPAC name of O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate (CID 22798678) is O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate.
What is the SMILES notation for O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate?
The canonical SMILES for O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate is S=CO[C@@H](Cn1ccnc1)c1ccccc1.
What is the InChIKey of O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate?
The InChIKey is NITPFYDGDAPFRY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12N2OS/c16-10-15-12(8-14-7-6-13-9-14)11-4-2-1-3-5-11/h1-7,9-10,12H,8H2/t12-/m0/s1.
What are the key properties of O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate?
O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate has a molecular weight of 232.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate is sourced from PubChem (CID 22798678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).