1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol

C15H17Cl2NO2S — CID 170821266

IUPAC1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol
SMILESCc1cc(C(O)C(O)CS)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C15H17Cl2NO2S/c1-8-6-10(15(20)13(19)7-21)9(2)18(8)12-5-3-4-11(16)14(12)17/h3-6,13,15,19-21H,7H2,1-2H3
InChIKeyIDOCLWFCDPMICE-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.73
Rot. Bonds4

About 1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol

1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol (PubChem CID 170821266) has the molecular formula C15H17Cl2NO2S and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol
PubChem CID170821266
Molecular FormulaC15H17Cl2NO2S
Molecular Weight346.28 g/mol
Exact Mass345.04
IUPAC Name1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol
SMILESCc1cc(C(O)C(O)CS)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C15H17Cl2NO2S/c1-8-6-10(15(20)13(19)7-21)9(2)18(8)12-5-3-4-11(16)14(12)17/h3-6,13,15,19-21H,7H2,1-2H3
InChIKeyIDOCLWFCDPMICE-UHFFFAOYSA-N
XLogP3.73
TPSA45.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol (CID 170821266) is 1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol is Cc1cc(C(O)C(O)CS)c(C)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol?
The InChIKey is IDOCLWFCDPMICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO2S/c1-8-6-10(15(20)13(19)7-21)9(2)18(8)12-5-3-4-11(16)14(12)17/h3-6,13,15,19-21H,7H2,1-2H3.
What are the key properties of 1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol?
1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol has a molecular weight of 346.28 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).