4-(methylaminomethyl)benzenethiol

C8H11NS — CID 89109154

IUPAC4-(methylaminomethyl)benzenethiol
SMILESCNCc1ccc(S)cc1
InChIInChI=1S/C8H11NS/c1-9-6-7-2-4-8(10)5-3-7/h2-5,9-10H,6H2,1H3
InChIKeyVJXLNIKJRSPJTA-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.69
Rot. Bonds2

About 4-(methylaminomethyl)benzenethiol

4-(methylaminomethyl)benzenethiol (PubChem CID 89109154) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 4-(methylaminomethyl)benzenethiol.

Molecular Properties

Compound Name4-(methylaminomethyl)benzenethiol
PubChem CID89109154
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name4-(methylaminomethyl)benzenethiol
SMILESCNCc1ccc(S)cc1
InChIInChI=1S/C8H11NS/c1-9-6-7-2-4-8(10)5-3-7/h2-5,9-10H,6H2,1H3
InChIKeyVJXLNIKJRSPJTA-UHFFFAOYSA-N
XLogP1.69
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.69
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 4-(methylaminomethyl)benzenethiol?
The IUPAC name of 4-(methylaminomethyl)benzenethiol (CID 89109154) is 4-(methylaminomethyl)benzenethiol.
What is the SMILES notation for 4-(methylaminomethyl)benzenethiol?
The canonical SMILES for 4-(methylaminomethyl)benzenethiol is CNCc1ccc(S)cc1.
What is the InChIKey of 4-(methylaminomethyl)benzenethiol?
The InChIKey is VJXLNIKJRSPJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-9-6-7-2-4-8(10)5-3-7/h2-5,9-10H,6H2,1H3.
What are the key properties of 4-(methylaminomethyl)benzenethiol?
4-(methylaminomethyl)benzenethiol has a molecular weight of 153.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)benzenethiol is sourced from PubChem (CID 89109154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).