1-methylsulfinyl-2-prop-2-enylbenzene

C10H12OS — CID 54185332

IUPAC1-methylsulfinyl-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1S(C)=O
InChIInChI=1S/C10H12OS/c1-3-6-9-7-4-5-8-10(9)12(2)11/h3-5,7-8H,1,6H2,2H3
InChIKeyCUKLRKWWOPKKGN-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.15
Rot. Bonds3

About 1-methylsulfinyl-2-prop-2-enylbenzene

1-methylsulfinyl-2-prop-2-enylbenzene (PubChem CID 54185332) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-methylsulfinyl-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-methylsulfinyl-2-prop-2-enylbenzene
PubChem CID54185332
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1-methylsulfinyl-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1S(C)=O
InChIInChI=1S/C10H12OS/c1-3-6-9-7-4-5-8-10(9)12(2)11/h3-5,7-8H,1,6H2,2H3
InChIKeyCUKLRKWWOPKKGN-UHFFFAOYSA-N
XLogP2.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methylsulfinyl-2-prop-2-enylbenzene?
The IUPAC name of 1-methylsulfinyl-2-prop-2-enylbenzene (CID 54185332) is 1-methylsulfinyl-2-prop-2-enylbenzene.
What is the SMILES notation for 1-methylsulfinyl-2-prop-2-enylbenzene?
The canonical SMILES for 1-methylsulfinyl-2-prop-2-enylbenzene is C=CCc1ccccc1S(C)=O.
What is the InChIKey of 1-methylsulfinyl-2-prop-2-enylbenzene?
The InChIKey is CUKLRKWWOPKKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-3-6-9-7-4-5-8-10(9)12(2)11/h3-5,7-8H,1,6H2,2H3.
What are the key properties of 1-methylsulfinyl-2-prop-2-enylbenzene?
1-methylsulfinyl-2-prop-2-enylbenzene has a molecular weight of 180.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinyl-2-prop-2-enylbenzene is sourced from PubChem (CID 54185332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).