3-(aminomethyl)cyclohexa-2,4-diene-1-thiol

C7H11NS — CID 123337606

IUPAC3-(aminomethyl)cyclohexa-2,4-diene-1-thiol
SMILESNCC1=CC(S)CC=C1
InChIInChI=1S/C7H11NS/c8-5-6-2-1-3-7(9)4-6/h1-2,4,7,9H,3,5,8H2
InChIKeyLUUSLJNMIKZPJD-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.13
Rot. Bonds1

About 3-(aminomethyl)cyclohexa-2,4-diene-1-thiol

3-(aminomethyl)cyclohexa-2,4-diene-1-thiol (PubChem CID 123337606) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 3-(aminomethyl)cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name3-(aminomethyl)cyclohexa-2,4-diene-1-thiol
PubChem CID123337606
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name3-(aminomethyl)cyclohexa-2,4-diene-1-thiol
SMILESNCC1=CC(S)CC=C1
InChIInChI=1S/C7H11NS/c8-5-6-2-1-3-7(9)4-6/h1-2,4,7,9H,3,5,8H2
InChIKeyLUUSLJNMIKZPJD-UHFFFAOYSA-N
XLogP1.13
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(aminomethyl)cyclohexa-2,4-diene-1-thiol?
The IUPAC name of 3-(aminomethyl)cyclohexa-2,4-diene-1-thiol (CID 123337606) is 3-(aminomethyl)cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 3-(aminomethyl)cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 3-(aminomethyl)cyclohexa-2,4-diene-1-thiol is NCC1=CC(S)CC=C1.
What is the InChIKey of 3-(aminomethyl)cyclohexa-2,4-diene-1-thiol?
The InChIKey is LUUSLJNMIKZPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c8-5-6-2-1-3-7(9)4-6/h1-2,4,7,9H,3,5,8H2.
What are the key properties of 3-(aminomethyl)cyclohexa-2,4-diene-1-thiol?
3-(aminomethyl)cyclohexa-2,4-diene-1-thiol has a molecular weight of 141.24 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 123337606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).