[3-methyl-5-(methylamino)phenyl]methanethiol

C9H13NS — CID 143150012

IUPAC[3-methyl-5-(methylamino)phenyl]methanethiol
SMILESCNc1cc(C)cc(CS)c1
InChIInChI=1S/C9H13NS/c1-7-3-8(6-11)5-9(4-7)10-2/h3-5,10-11H,6H2,1-2H3
InChIKeyBLCGHUQBOFDXFN-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.47
Rot. Bonds2

About [3-methyl-5-(methylamino)phenyl]methanethiol

[3-methyl-5-(methylamino)phenyl]methanethiol (PubChem CID 143150012) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is [3-methyl-5-(methylamino)phenyl]methanethiol.

Molecular Properties

Compound Name[3-methyl-5-(methylamino)phenyl]methanethiol
PubChem CID143150012
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name[3-methyl-5-(methylamino)phenyl]methanethiol
SMILESCNc1cc(C)cc(CS)c1
InChIInChI=1S/C9H13NS/c1-7-3-8(6-11)5-9(4-7)10-2/h3-5,10-11H,6H2,1-2H3
InChIKeyBLCGHUQBOFDXFN-UHFFFAOYSA-N
XLogP2.47
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.47
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-methyl-5-(methylamino)phenyl]methanethiol?
The IUPAC name of [3-methyl-5-(methylamino)phenyl]methanethiol (CID 143150012) is [3-methyl-5-(methylamino)phenyl]methanethiol.
What is the SMILES notation for [3-methyl-5-(methylamino)phenyl]methanethiol?
The canonical SMILES for [3-methyl-5-(methylamino)phenyl]methanethiol is CNc1cc(C)cc(CS)c1.
What is the InChIKey of [3-methyl-5-(methylamino)phenyl]methanethiol?
The InChIKey is BLCGHUQBOFDXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-7-3-8(6-11)5-9(4-7)10-2/h3-5,10-11H,6H2,1-2H3.
What are the key properties of [3-methyl-5-(methylamino)phenyl]methanethiol?
[3-methyl-5-(methylamino)phenyl]methanethiol has a molecular weight of 167.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(methylamino)phenyl]methanethiol is sourced from PubChem (CID 143150012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).