[(E)-3-methoxyprop-2-enyl]sulfanylbenzene

C10H12OS — CID 11745239

IUPAC[(E)-3-methoxyprop-2-enyl]sulfanylbenzene
SMILESCO/C=C/CSc1ccccc1
InChIInChI=1S/C10H12OS/c1-11-8-5-9-12-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+
InChIKeySPUCQQSCSUCEMG-VMPITWQZSA-N
MW180.27 g/mol
LogP2.94
Rot. Bonds4

About [(E)-3-methoxyprop-2-enyl]sulfanylbenzene

[(E)-3-methoxyprop-2-enyl]sulfanylbenzene (PubChem CID 11745239) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is [(E)-3-methoxyprop-2-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-3-methoxyprop-2-enyl]sulfanylbenzene
PubChem CID11745239
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name[(E)-3-methoxyprop-2-enyl]sulfanylbenzene
SMILESCO/C=C/CSc1ccccc1
InChIInChI=1S/C10H12OS/c1-11-8-5-9-12-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+
InChIKeySPUCQQSCSUCEMG-VMPITWQZSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.94
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

Phenyl Vinyl Sulfide
CID 74572
(Ethylthio)benzene
CID 12144
2-(Phenylthio)ethanol
CID 69685
Phenyl propyl sulfide
CID 13407
1-(Phenylthio)-2-propanol
CID 99788
Ethanethioic acid, S-phenyl ester
CID 13630
17277-58-6
CID 123375
S-Allylthiobenzene
CID 79180
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Benzene, (butylthio)-
CID 136905
Ethylphenylsulfoxide
CID 138143
Prenylphenyl sulfide
CID 329234

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methoxyprop-2-enyl]sulfanylbenzene?
The IUPAC name of [(E)-3-methoxyprop-2-enyl]sulfanylbenzene (CID 11745239) is [(E)-3-methoxyprop-2-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-3-methoxyprop-2-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-3-methoxyprop-2-enyl]sulfanylbenzene is CO/C=C/CSc1ccccc1.
What is the InChIKey of [(E)-3-methoxyprop-2-enyl]sulfanylbenzene?
The InChIKey is SPUCQQSCSUCEMG-VMPITWQZSA-N. The full InChI is InChI=1S/C10H12OS/c1-11-8-5-9-12-10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+.
What are the key properties of [(E)-3-methoxyprop-2-enyl]sulfanylbenzene?
[(E)-3-methoxyprop-2-enyl]sulfanylbenzene has a molecular weight of 180.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methoxyprop-2-enyl]sulfanylbenzene is sourced from PubChem (CID 11745239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).