2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine

C12H14ClN3S — CID 114070439

IUPAC2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine
SMILESCn1ccnc1Sc1c(Cl)cccc1CCN
InChIInChI=1S/C12H14ClN3S/c1-16-8-7-15-12(16)17-11-9(5-6-14)3-2-4-10(11)13/h2-4,7-8H,5-6,14H2,1H3
InChIKeyCRFNEAFPIZKDDO-UHFFFAOYSA-N
MW267.79 g/mol
LogP2.73
Rot. Bonds4

About 2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine

2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine (PubChem CID 114070439) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine
PubChem CID114070439
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine
SMILESCn1ccnc1Sc1c(Cl)cccc1CCN
InChIInChI=1S/C12H14ClN3S/c1-16-8-7-15-12(16)17-11-9(5-6-14)3-2-4-10(11)13/h2-4,7-8H,5-6,14H2,1H3
InChIKeyCRFNEAFPIZKDDO-UHFFFAOYSA-N
XLogP2.73
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine?
The IUPAC name of 2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine (CID 114070439) is 2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine is Cn1ccnc1Sc1c(Cl)cccc1CCN.
What is the InChIKey of 2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine?
The InChIKey is CRFNEAFPIZKDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-16-8-7-15-12(16)17-11-9(5-6-14)3-2-4-10(11)13/h2-4,7-8H,5-6,14H2,1H3.
What are the key properties of 2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine?
2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine has a molecular weight of 267.79 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 114070439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).