3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol

C10H11NOS — CID 169486653

IUPAC3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol
SMILESCOc1cc(N)ccc1C#CCS
InChIInChI=1S/C10H11NOS/c1-12-10-7-9(11)5-4-8(10)3-2-6-13/h4-5,7,13H,6,11H2,1H3
InChIKeyOAPVWSTZRPQIQS-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.56
Rot. Bonds1

About 3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol

3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol (PubChem CID 169486653) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol
PubChem CID169486653
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol
SMILESCOc1cc(N)ccc1C#CCS
InChIInChI=1S/C10H11NOS/c1-12-10-7-9(11)5-4-8(10)3-2-6-13/h4-5,7,13H,6,11H2,1H3
InChIKeyOAPVWSTZRPQIQS-UHFFFAOYSA-N
XLogP1.56
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol
CID 169486394
3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol
CID 169486401
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169487139
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486385
3-(4-amino-2-methoxyphenoxy)propan-1-ol
CID 21422985
ethane;methane;3-methoxy-4-methylaniline
CID 144516222
4-bromo-3-methoxyaniline;iron
CID 158491783
1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene
CID 90345827
ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
CID 170471100
1-N-ethyl-2-methoxybenzene-1,4-diamine
CID 23391843

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol (CID 169486653) is 3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol is COc1cc(N)ccc1C#CCS.
What is the InChIKey of 3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol?
The InChIKey is OAPVWSTZRPQIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-12-10-7-9(11)5-4-8(10)3-2-6-13/h4-5,7,13H,6,11H2,1H3.
What are the key properties of 3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol?
3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol has a molecular weight of 193.27 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).