1-but-3-ynoxy-2-methylsulfanylbenzene

C11H12OS — CID 63649311

IUPAC1-but-3-ynoxy-2-methylsulfanylbenzene
SMILESC#CCCOc1ccccc1SC
InChIInChI=1S/C11H12OS/c1-3-4-9-12-10-7-5-6-8-11(10)13-2/h1,5-8H,4,9H2,2H3
InChIKeyGTVHPTSUFWSBSE-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.81
Rot. Bonds4

About 1-but-3-ynoxy-2-methylsulfanylbenzene

1-but-3-ynoxy-2-methylsulfanylbenzene (PubChem CID 63649311) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-but-3-ynoxy-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-but-3-ynoxy-2-methylsulfanylbenzene
PubChem CID63649311
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name1-but-3-ynoxy-2-methylsulfanylbenzene
SMILESC#CCCOc1ccccc1SC
InChIInChI=1S/C11H12OS/c1-3-4-9-12-10-7-5-6-8-11(10)13-2/h1,5-8H,4,9H2,2H3
InChIKeyGTVHPTSUFWSBSE-UHFFFAOYSA-N
XLogP2.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-ynoxy-6-methylsulfanylbenzoic acid
CID 106795166
3-(2-methylsulfanylphenoxy)propan-1-ol
CID 63648478
1-but-3-ynoxy-2-fluoro-3-methylbenzene
CID 103988403
2-[2-(2-methylsulfanylphenoxy)ethyl]aniline
CID 63649319
1-(2-azidoethoxy)-2-methylsulfanylbenzene
CID 63648483
1-(2-but-3-ynoxyphenyl)-N-ethylethanamine
CID 60882512
methyl 3-(2-methylsulfanylphenoxy)propanoate
CID 63648637
2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile
CID 63647471
1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene
CID 58828233
N-[(2-but-3-ynoxyphenyl)methyl]ethanamine
CID 60881032
2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid
CID 65247827
2-methyl-N-[2-(2-methylsulfanylphenoxy)ethyl]butan-2-amine
CID 63649567

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynoxy-2-methylsulfanylbenzene?
The IUPAC name of 1-but-3-ynoxy-2-methylsulfanylbenzene (CID 63649311) is 1-but-3-ynoxy-2-methylsulfanylbenzene.
What is the SMILES notation for 1-but-3-ynoxy-2-methylsulfanylbenzene?
The canonical SMILES for 1-but-3-ynoxy-2-methylsulfanylbenzene is C#CCCOc1ccccc1SC.
What is the InChIKey of 1-but-3-ynoxy-2-methylsulfanylbenzene?
The InChIKey is GTVHPTSUFWSBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-3-4-9-12-10-7-5-6-8-11(10)13-2/h1,5-8H,4,9H2,2H3.
What are the key properties of 1-but-3-ynoxy-2-methylsulfanylbenzene?
1-but-3-ynoxy-2-methylsulfanylbenzene has a molecular weight of 192.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynoxy-2-methylsulfanylbenzene is sourced from PubChem (CID 63649311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).