1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol

C19H19NOS — CID 67478441

IUPAC1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol
SMILESCc1cc(-c2ccc(C(C)O)cc2)n(-c2ccc(S)cc2)c1
InChIInChI=1S/C19H19NOS/c1-13-11-19(16-5-3-15(4-6-16)14(2)21)20(12-13)17-7-9-18(22)10-8-17/h3-12,14,21-22H,1-2H3
InChIKeyAMXUJMIAERGVQM-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.79
Rot. Bonds3

About 1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol

1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol (PubChem CID 67478441) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol
PubChem CID67478441
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol
SMILESCc1cc(-c2ccc(C(C)O)cc2)n(-c2ccc(S)cc2)c1
InChIInChI=1S/C19H19NOS/c1-13-11-19(16-5-3-15(4-6-16)14(2)21)20(12-13)17-7-9-18(22)10-8-17/h3-12,14,21-22H,1-2H3
InChIKeyAMXUJMIAERGVQM-UHFFFAOYSA-N
XLogP4.79
TPSA25.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol?
The IUPAC name of 1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol (CID 67478441) is 1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol?
The canonical SMILES for 1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol is Cc1cc(-c2ccc(C(C)O)cc2)n(-c2ccc(S)cc2)c1.
What is the InChIKey of 1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol?
The InChIKey is AMXUJMIAERGVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-13-11-19(16-5-3-15(4-6-16)14(2)21)20(12-13)17-7-9-18(22)10-8-17/h3-12,14,21-22H,1-2H3.
What are the key properties of 1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol?
1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol has a molecular weight of 309.43 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-1-(4-sulfanylphenyl)pyrrol-2-yl]phenyl]ethanol is sourced from PubChem (CID 67478441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).