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

C10H10O2S — CID 169486394

IUPAC2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol
SMILESCOc1cc(C#CCS)ccc1O
InChIInChI=1S/C10H10O2S/c1-12-10-7-8(3-2-6-13)4-5-9(10)11/h4-5,7,11,13H,6H2,1H3
InChIKeySURKSLVPMQLACH-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.68
Rot. Bonds1

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

2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol (PubChem CID 169486394) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol.

Molecular Properties

Compound Name2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol
PubChem CID169486394
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol
SMILESCOc1cc(C#CCS)ccc1O
InChIInChI=1S/C10H10O2S/c1-12-10-7-8(3-2-6-13)4-5-9(10)11/h4-5,7,11,13H,6H2,1H3
InChIKeySURKSLVPMQLACH-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

4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486385
4-(iodomethyl)-2-methoxyphenol
CID 15255516
[5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium
CID 59113951
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-(3,4-dimethoxyphenyl)but-3-ynenitrile
CID 170475083
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol
CID 22599015
4-(fluoromethyl)-2-methoxyphenol
CID 84650348
4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol
CID 91324180
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate
CID 169487509
3-(2-fluoro-6-methoxyphenyl)prop-2-yne-1-thiol
CID 169486419

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol?
The IUPAC name of 2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol (CID 169486394) is 2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol.
What is the SMILES notation for 2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol?
The canonical SMILES for 2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol is COc1cc(C#CCS)ccc1O.
What is the InChIKey of 2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol?
The InChIKey is SURKSLVPMQLACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-12-10-7-8(3-2-6-13)4-5-9(10)11/h4-5,7,11,13H,6H2,1H3.
What are the key properties of 2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol?
2-methoxy-4-(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 2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol is sourced from PubChem (CID 169486394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).