1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene

C12H12O2S — CID 142545663

IUPAC1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene
SMILESC#CCOCc1ccc(OSC=C)cc1
InChIInChI=1S/C12H12O2S/c1-3-9-13-10-11-5-7-12(8-6-11)14-15-4-2/h1,4-8H,2,9-10H2
InChIKeyUCENCICOBKVDAM-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.01
Rot. Bonds6

About 1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene

1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene (PubChem CID 142545663) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene.

Molecular Properties

Compound Name1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene
PubChem CID142545663
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene
SMILESC#CCOCc1ccc(OSC=C)cc1
InChIInChI=1S/C12H12O2S/c1-3-9-13-10-11-5-7-12(8-6-11)14-15-4-2/h1,4-8H,2,9-10H2
InChIKeyUCENCICOBKVDAM-UHFFFAOYSA-N
XLogP3.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene
CID 144608407
1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene
CID 162774528
benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne
CID 22749294
[4-(ethoxymethyl)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 139459884
5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline
CID 144608426
[4-(2-prop-2-ynoxyethoxy)phenyl]methanol
CID 155391194
1-methyl-7-(prop-2-ynoxymethyl)naphthalene
CID 170199430
1,4-bis[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 53342216
1,3-bis[(3,5-dimethoxyphenyl)methoxy]-5-(prop-2-ynoxymethyl)benzene
CID 101386710
2-[4-[2-(2-prop-2-ynoxyethoxy)ethoxy]phenyl]ethanol
CID 166304036
1-(but-3-ynoxymethyl)-4-methylbenzene
CID 15544024
1-ethenyl-4-[2-[2-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 10550369

Frequently Asked Questions

What is the IUPAC name of 1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene?
The IUPAC name of 1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene (CID 142545663) is 1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene.
What is the SMILES notation for 1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene?
The canonical SMILES for 1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene is C#CCOCc1ccc(OSC=C)cc1.
What is the InChIKey of 1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene?
The InChIKey is UCENCICOBKVDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-3-9-13-10-11-5-7-12(8-6-11)14-15-4-2/h1,4-8H,2,9-10H2.
What are the key properties of 1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene?
1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene has a molecular weight of 220.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene is sourced from PubChem (CID 142545663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).