[(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene

C13H18OS — CID 171377893

IUPAC[(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene
SMILESCCO/C(=C/Sc1ccccc1)C(C)C
InChIInChI=1S/C13H18OS/c1-4-14-13(11(2)3)10-15-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b13-10+
InChIKeyPRBHYZYTZPENTG-JLHYYAGUSA-N
MW222.35 g/mol
LogP4.31
Rot. Bonds5

About [(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene

[(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene (PubChem CID 171377893) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is [(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene
PubChem CID171377893
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name[(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene
SMILESCCO/C(=C/Sc1ccccc1)C(C)C
InChIInChI=1S/C13H18OS/c1-4-14-13(11(2)3)10-15-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b13-10+
InChIKeyPRBHYZYTZPENTG-JLHYYAGUSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
[(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene
CID 11243478
(4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene
CID 71379103
[(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10658256
[(E)-2-ethylsulfanyl-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10683046
diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate
CID 71351687
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
(Z)-2-bromo-4-methyl-1-phenylsulfanylpent-1-en-3-ol
CID 11173710
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955

Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene?
The IUPAC name of [(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene (CID 171377893) is [(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene is CCO/C(=C/Sc1ccccc1)C(C)C.
What is the InChIKey of [(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene?
The InChIKey is PRBHYZYTZPENTG-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H18OS/c1-4-14-13(11(2)3)10-15-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b13-10+.
What are the key properties of [(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene?
[(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene has a molecular weight of 222.35 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene is sourced from PubChem (CID 171377893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).