1-methoxy-3-prop-2-enylsulfanylbenzene

C10H12OS — CID 11052248

IUPAC1-methoxy-3-prop-2-enylsulfanylbenzene
SMILESC=CCSc1cccc(OC)c1
InChIInChI=1S/C10H12OS/c1-3-7-12-10-6-4-5-9(8-10)11-2/h3-6,8H,1,7H2,2H3
InChIKeyFTTVCEWSEPSAOJ-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.97
Rot. Bonds4

About 1-methoxy-3-prop-2-enylsulfanylbenzene

1-methoxy-3-prop-2-enylsulfanylbenzene (PubChem CID 11052248) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-methoxy-3-prop-2-enylsulfanylbenzene.

Molecular Properties

Compound Name1-methoxy-3-prop-2-enylsulfanylbenzene
PubChem CID11052248
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1-methoxy-3-prop-2-enylsulfanylbenzene
SMILESC=CCSc1cccc(OC)c1
InChIInChI=1S/C10H12OS/c1-3-7-12-10-6-4-5-9(8-10)11-2/h3-6,8H,1,7H2,2H3
InChIKeyFTTVCEWSEPSAOJ-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-prop-2-enylsulfanylbenzene?
The IUPAC name of 1-methoxy-3-prop-2-enylsulfanylbenzene (CID 11052248) is 1-methoxy-3-prop-2-enylsulfanylbenzene.
What is the SMILES notation for 1-methoxy-3-prop-2-enylsulfanylbenzene?
The canonical SMILES for 1-methoxy-3-prop-2-enylsulfanylbenzene is C=CCSc1cccc(OC)c1.
What is the InChIKey of 1-methoxy-3-prop-2-enylsulfanylbenzene?
The InChIKey is FTTVCEWSEPSAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-3-7-12-10-6-4-5-9(8-10)11-2/h3-6,8H,1,7H2,2H3.
What are the key properties of 1-methoxy-3-prop-2-enylsulfanylbenzene?
1-methoxy-3-prop-2-enylsulfanylbenzene has a molecular weight of 180.27 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-prop-2-enylsulfanylbenzene is sourced from PubChem (CID 11052248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).