4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol

C10H10O2S — CID 169486385

IUPAC4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol
SMILESCOc1ccc(O)c(C#CCS)c1
InChIInChI=1S/C10H10O2S/c1-12-9-4-5-10(11)8(7-9)3-2-6-13/h4-5,7,11,13H,6H2,1H3
InChIKeySTAKEUVPZJWRGU-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.68
Rot. Bonds1

About 4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol

4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol (PubChem CID 169486385) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol.

Molecular Properties

Compound Name4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol
PubChem CID169486385
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol
SMILESCOc1ccc(O)c(C#CCS)c1
InChIInChI=1S/C10H10O2S/c1-12-9-4-5-10(11)8(7-9)3-2-6-13/h4-5,7,11,13H,6H2,1H3
InChIKeySTAKEUVPZJWRGU-UHFFFAOYSA-N
XLogP1.68
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol
CID 169486401
2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol
CID 169486394
3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol
CID 169486653
3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-yne-1-thiol
CID 169487426
2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid
CID 169485688
5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486130
4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901
3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol
CID 169487059
2-(4-bromobut-1-ynyl)-4-methoxyaniline
CID 170466182
methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170470056
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
CID 170466558

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol?
The IUPAC name of 4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol (CID 169486385) is 4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol.
What is the SMILES notation for 4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol?
The canonical SMILES for 4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol is COc1ccc(O)c(C#CCS)c1.
What is the InChIKey of 4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol?
The InChIKey is STAKEUVPZJWRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-12-9-4-5-10(11)8(7-9)3-2-6-13/h4-5,7,11,13H,6H2,1H3.
What are the key properties of 4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol?
4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol has a molecular weight of 194.25 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol is sourced from PubChem (CID 169486385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).