[(E)-1-methoxypent-1-enyl]sulfanylbenzene

C12H16OS — CID 134921401

IUPAC[(E)-1-methoxypent-1-enyl]sulfanylbenzene
SMILESCCC/C=C(\OC)Sc1ccccc1
InChIInChI=1S/C12H16OS/c1-3-4-10-12(13-2)14-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+
InChIKeyOMVOMURNGBEXPK-ZRDIBKRKSA-N
MW208.33 g/mol
LogP4.07
Rot. Bonds5

About [(E)-1-methoxypent-1-enyl]sulfanylbenzene

[(E)-1-methoxypent-1-enyl]sulfanylbenzene (PubChem CID 134921401) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is [(E)-1-methoxypent-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-1-methoxypent-1-enyl]sulfanylbenzene
PubChem CID134921401
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name[(E)-1-methoxypent-1-enyl]sulfanylbenzene
SMILESCCC/C=C(\OC)Sc1ccccc1
InChIInChI=1S/C12H16OS/c1-3-4-10-12(13-2)14-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+
InChIKeyOMVOMURNGBEXPK-ZRDIBKRKSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 54.07
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

Ethanethioic acid, S-phenyl ester
CID 13630
Dimethyl(phenyl)sulfonium
CID 425720
Stannane, trimethyl(4-(methylthio)phenyl)-
CID 140183
((Methoxymethyl)thio)benzene
CID 542598
Ethyl phenylsulfanylformate
CID 314216
Benzene, (pentylthio)-
CID 573677
(Hexylsulfanyl)benzene
CID 10012875
[(E)-5-fluorooct-4-en-4-yl]sulfanylbenzene
CID 14792834
S-phenyl (Z)-2-fluoro-3-methoxyprop-2-enethioate
CID 15324378
S-phenyl propanethioate
CID 4327889
[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
methyl S-phenyl thiocarbonate
CID 10241190

Frequently Asked Questions

What is the IUPAC name of [(E)-1-methoxypent-1-enyl]sulfanylbenzene?
The IUPAC name of [(E)-1-methoxypent-1-enyl]sulfanylbenzene (CID 134921401) is [(E)-1-methoxypent-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-1-methoxypent-1-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-1-methoxypent-1-enyl]sulfanylbenzene is CCC/C=C(\OC)Sc1ccccc1.
What is the InChIKey of [(E)-1-methoxypent-1-enyl]sulfanylbenzene?
The InChIKey is OMVOMURNGBEXPK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-4-10-12(13-2)14-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+.
What are the key properties of [(E)-1-methoxypent-1-enyl]sulfanylbenzene?
[(E)-1-methoxypent-1-enyl]sulfanylbenzene has a molecular weight of 208.33 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-methoxypent-1-enyl]sulfanylbenzene is sourced from PubChem (CID 134921401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).