4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol

C13H18O2S — CID 170478872

IUPAC4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol
SMILESCOCCOc1ccc(C=CCCS)cc1
InChIInChI=1S/C13H18O2S/c1-14-9-10-15-13-7-5-12(6-8-13)4-2-3-11-16/h2,4-8,16H,3,9-11H2,1H3
InChIKeyYDTRDQHYFVXTJK-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.04
Rot. Bonds7

About 4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol

4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol (PubChem CID 170478872) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol
PubChem CID170478872
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol
SMILESCOCCOc1ccc(C=CCCS)cc1
InChIInChI=1S/C13H18O2S/c1-14-9-10-15-13-7-5-12(6-8-13)4-2-3-11-16/h2,4-8,16H,3,9-11H2,1H3
InChIKeyYDTRDQHYFVXTJK-UHFFFAOYSA-N
XLogP3.04
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(4-sulfanylbut-1-enyl)phenoxy]acetate
CID 170479195
1-(2-methoxyethoxy)-4-(3-methylbut-1-enyl)benzene
CID 76670582
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
tert-butyl N-[3-[4-(2-methoxyethoxy)phenyl]prop-2-enyl]carbamate
CID 169468047
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
1-(4-chlorobut-1-enyl)-4-propoxybenzene
CID 79604035
(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-en-1-amine
CID 63968014
4-[4-(methylamino)phenyl]but-3-ene-1-thiol
CID 170478038
4-(4-propan-2-ylphenyl)but-3-ene-1-thiol
CID 170478133
2-[(E)-2-[4-(2-methoxyethoxy)phenyl]ethenyl]-1,3-di(propan-2-yl)benzene
CID 155632747
4-(4-ethoxyphenyl)-N-methylbut-3-en-1-amine
CID 79593374
N-(hydroxymethyl)-2-[4-[(E)-2-[4-(2-methoxyethoxy)phenyl]ethenyl]phenoxy]acetamide
CID 134394183

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol (CID 170478872) is 4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol is COCCOc1ccc(C=CCCS)cc1.
What is the InChIKey of 4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol?
The InChIKey is YDTRDQHYFVXTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-14-9-10-15-13-7-5-12(6-8-13)4-2-3-11-16/h2,4-8,16H,3,9-11H2,1H3.
What are the key properties of 4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol?
4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol has a molecular weight of 238.35 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170478872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).