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

C10H10OS — CID 169486152

IUPAC4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
SMILESCc1ccc(O)c(C#CCS)c1
InChIInChI=1S/C10H10OS/c1-8-4-5-10(11)9(7-8)3-2-6-12/h4-5,7,11-12H,6H2,1H3
InChIKeyVRJLDFPHAKAUDL-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.98
Rot. Bonds

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

4-methyl-2-(3-sulfanylprop-1-ynyl)phenol (PubChem CID 169486152) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 4-methyl-2-(3-sulfanylprop-1-ynyl)phenol.

Molecular Properties

Compound Name4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
PubChem CID169486152
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
SMILESCc1ccc(O)c(C#CCS)c1
InChIInChI=1S/C10H10OS/c1-8-4-5-10(11)9(7-8)3-2-6-12/h4-5,7,11-12H,6H2,1H3
InChIKeyVRJLDFPHAKAUDL-UHFFFAOYSA-N
XLogP1.98
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.98
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

4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486385
5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486836
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487001
5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486130
3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol
CID 169486185
2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol
CID 169486394
2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486139
2-chloro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486138
2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
CID 169485052
2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene
CID 126971803
3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol
CID 169486018

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-sulfanylprop-1-ynyl)phenol?
The IUPAC name of 4-methyl-2-(3-sulfanylprop-1-ynyl)phenol (CID 169486152) is 4-methyl-2-(3-sulfanylprop-1-ynyl)phenol.
What is the SMILES notation for 4-methyl-2-(3-sulfanylprop-1-ynyl)phenol?
The canonical SMILES for 4-methyl-2-(3-sulfanylprop-1-ynyl)phenol is Cc1ccc(O)c(C#CCS)c1.
What is the InChIKey of 4-methyl-2-(3-sulfanylprop-1-ynyl)phenol?
The InChIKey is VRJLDFPHAKAUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-8-4-5-10(11)9(7-8)3-2-6-12/h4-5,7,11-12H,6H2,1H3.
What are the key properties of 4-methyl-2-(3-sulfanylprop-1-ynyl)phenol?
4-methyl-2-(3-sulfanylprop-1-ynyl)phenol has a molecular weight of 178.26 g/mol, XLogP of 1.98, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-sulfanylprop-1-ynyl)phenol is sourced from PubChem (CID 169486152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).