1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene

C12H14OS — CID 143385474

IUPAC1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene
SMILESC=C(/C=C\C)c1cccc(S(C)=O)c1
InChIInChI=1S/C12H14OS/c1-4-6-10(2)11-7-5-8-12(9-11)14(3)13/h4-9H,2H2,1,3H3/b6-4-
InChIKeyKPAQGLNSEPHWPO-XQRVVYSFSA-N
MW206.31 g/mol
LogP3.01
Rot. Bonds3

About 1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene

1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene (PubChem CID 143385474) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene.

Molecular Properties

Compound Name1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene
PubChem CID143385474
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene
SMILESC=C(/C=C\C)c1cccc(S(C)=O)c1
InChIInChI=1S/C12H14OS/c1-4-6-10(2)11-7-5-8-12(9-11)14(3)13/h4-9H,2H2,1,3H3/b6-4-
InChIKeyKPAQGLNSEPHWPO-XQRVVYSFSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene?
The IUPAC name of 1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene (CID 143385474) is 1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene.
What is the SMILES notation for 1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene?
The canonical SMILES for 1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene is C=C(/C=C\C)c1cccc(S(C)=O)c1.
What is the InChIKey of 1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene?
The InChIKey is KPAQGLNSEPHWPO-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H14OS/c1-4-6-10(2)11-7-5-8-12(9-11)14(3)13/h4-9H,2H2,1,3H3/b6-4-.
What are the key properties of 1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene?
1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene has a molecular weight of 206.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene is sourced from PubChem (CID 143385474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).