(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol

C16H22ClN3OS — CID 44570656

IUPAC(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol
SMILESCN(C)CCCSc1ncc(C(O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H22ClN3OS/c1-19(2)9-4-10-22-16-18-11-14(20(16)3)15(21)12-5-7-13(17)8-6-12/h5-8,11,15,21H,4,9-10H2,1-3H3
InChIKeyRLMPFTWBCJRGCF-UHFFFAOYSA-N
MW339.89 g/mol
LogP3.20
Rot. Bonds7

About (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol

(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol (PubChem CID 44570656) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol
PubChem CID44570656
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol
SMILESCN(C)CCCSc1ncc(C(O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H22ClN3OS/c1-19(2)9-4-10-22-16-18-11-14(20(16)3)15(21)12-5-7-13(17)8-6-12/h5-8,11,15,21H,4,9-10H2,1-3H3
InChIKeyRLMPFTWBCJRGCF-UHFFFAOYSA-N
XLogP3.20
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol?
The IUPAC name of (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol (CID 44570656) is (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol.
What is the SMILES notation for (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol?
The canonical SMILES for (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol is CN(C)CCCSc1ncc(C(O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol?
The InChIKey is RLMPFTWBCJRGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c1-19(2)9-4-10-22-16-18-11-14(20(16)3)15(21)12-5-7-13(17)8-6-12/h5-8,11,15,21H,4,9-10H2,1-3H3.
What are the key properties of (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol?
(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol has a molecular weight of 339.89 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methanol is sourced from PubChem (CID 44570656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).