4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride

C10H13Cl2N3OS — CID 45262972

IUPAC4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride
SMILESCl.Cl.Cn1ccnc1S(=O)c1ccc(N)cc1
InChIInChI=1S/C10H11N3OS.2ClH/c1-13-7-6-12-10(13)15(14)9-4-2-8(11)3-5-9;;/h2-7H,11H2,1H3;2*1H
InChIKeyMCSIVNBDRUWEOC-UHFFFAOYSA-N
MW294.21 g/mol
LogP2.01
Rot. Bonds2

About 4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride

4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride (PubChem CID 45262972) has the molecular formula C10H13Cl2N3OS and a molecular weight of 294.21 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride
PubChem CID45262972
Molecular FormulaC10H13Cl2N3OS
Molecular Weight294.21 g/mol
Exact Mass293.02
IUPAC Name4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride
SMILESCl.Cl.Cn1ccnc1S(=O)c1ccc(N)cc1
InChIInChI=1S/C10H11N3OS.2ClH/c1-13-7-6-12-10(13)15(14)9-4-2-8(11)3-5-9;;/h2-7H,11H2,1H3;2*1H
InChIKeyMCSIVNBDRUWEOC-UHFFFAOYSA-N
XLogP2.01
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride?
The IUPAC name of 4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride (CID 45262972) is 4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride?
The canonical SMILES for 4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride is Cl.Cl.Cn1ccnc1S(=O)c1ccc(N)cc1.
What is the InChIKey of 4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride?
The InChIKey is MCSIVNBDRUWEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS.2ClH/c1-13-7-6-12-10(13)15(14)9-4-2-8(11)3-5-9;;/h2-7H,11H2,1H3;2*1H.
What are the key properties of 4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride?
4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride has a molecular weight of 294.21 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)sulfinylaniline;dihydrochloride is sourced from PubChem (CID 45262972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).