3-[3-(methylamino)phenyl]prop-2-yne-1-thiol

C10H11NS — CID 169486262

IUPAC3-[3-(methylamino)phenyl]prop-2-yne-1-thiol
SMILESCNc1cccc(C#CCS)c1
InChIInChI=1S/C10H11NS/c1-11-10-6-2-4-9(8-10)5-3-7-12/h2,4,6,8,11-12H,7H2,1H3
InChIKeyHRHVYGVHTSAIDW-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.01
Rot. Bonds1

About 3-[3-(methylamino)phenyl]prop-2-yne-1-thiol

3-[3-(methylamino)phenyl]prop-2-yne-1-thiol (PubChem CID 169486262) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-[3-(methylamino)phenyl]prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-[3-(methylamino)phenyl]prop-2-yne-1-thiol
PubChem CID169486262
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name3-[3-(methylamino)phenyl]prop-2-yne-1-thiol
SMILESCNc1cccc(C#CCS)c1
InChIInChI=1S/C10H11NS/c1-11-10-6-2-4-9(8-10)5-3-7-12/h2,4,6,8,11-12H,7H2,1H3
InChIKeyHRHVYGVHTSAIDW-UHFFFAOYSA-N
XLogP2.01
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
methyl 6-[3-(methylamino)phenyl]hex-5-ynoate
CID 66954602
3-(3-phenylphenyl)prop-2-yne-1-thiol
CID 169487323
[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148
3-(3-methylsulfonylphenyl)prop-2-yne-1-thiol
CID 169486779
3-(3-sulfanylprop-1-ynyl)benzohydrazide
CID 169486919
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol
CID 169487377
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
CID 114812051

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)phenyl]prop-2-yne-1-thiol?
The IUPAC name of 3-[3-(methylamino)phenyl]prop-2-yne-1-thiol (CID 169486262) is 3-[3-(methylamino)phenyl]prop-2-yne-1-thiol.
What is the SMILES notation for 3-[3-(methylamino)phenyl]prop-2-yne-1-thiol?
The canonical SMILES for 3-[3-(methylamino)phenyl]prop-2-yne-1-thiol is CNc1cccc(C#CCS)c1.
What is the InChIKey of 3-[3-(methylamino)phenyl]prop-2-yne-1-thiol?
The InChIKey is HRHVYGVHTSAIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-11-10-6-2-4-9(8-10)5-3-7-12/h2,4,6,8,11-12H,7H2,1H3.
What are the key properties of 3-[3-(methylamino)phenyl]prop-2-yne-1-thiol?
3-[3-(methylamino)phenyl]prop-2-yne-1-thiol has a molecular weight of 177.27 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)phenyl]prop-2-yne-1-thiol is sourced from PubChem (CID 169486262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).