1-(2,3-diaminophenyl)ethanethiol

C8H12N2S — CID 141372942

IUPAC1-(2,3-diaminophenyl)ethanethiol
SMILESCC(S)c1cccc(N)c1N
InChIInChI=1S/C8H12N2S/c1-5(11)6-3-2-4-7(9)8(6)10/h2-5,11H,9-10H2,1H3
InChIKeyWWVUJBVLUWGBCH-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.84
Rot. Bonds1

About 1-(2,3-diaminophenyl)ethanethiol

1-(2,3-diaminophenyl)ethanethiol (PubChem CID 141372942) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-(2,3-diaminophenyl)ethanethiol.

Molecular Properties

Compound Name1-(2,3-diaminophenyl)ethanethiol
PubChem CID141372942
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name1-(2,3-diaminophenyl)ethanethiol
SMILESCC(S)c1cccc(N)c1N
InChIInChI=1S/C8H12N2S/c1-5(11)6-3-2-4-7(9)8(6)10/h2-5,11H,9-10H2,1H3
InChIKeyWWVUJBVLUWGBCH-UHFFFAOYSA-N
XLogP1.84
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diaminophenyl)ethanethiol?
The IUPAC name of 1-(2,3-diaminophenyl)ethanethiol (CID 141372942) is 1-(2,3-diaminophenyl)ethanethiol.
What is the SMILES notation for 1-(2,3-diaminophenyl)ethanethiol?
The canonical SMILES for 1-(2,3-diaminophenyl)ethanethiol is CC(S)c1cccc(N)c1N.
What is the InChIKey of 1-(2,3-diaminophenyl)ethanethiol?
The InChIKey is WWVUJBVLUWGBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-5(11)6-3-2-4-7(9)8(6)10/h2-5,11H,9-10H2,1H3.
What are the key properties of 1-(2,3-diaminophenyl)ethanethiol?
1-(2,3-diaminophenyl)ethanethiol has a molecular weight of 168.26 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diaminophenyl)ethanethiol is sourced from PubChem (CID 141372942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).