3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene

C12H12OS — CID 86044232

IUPAC3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene
SMILESC=C(C#Cc1ccccc1)CS(C)=O
InChIInChI=1S/C12H12OS/c1-11(10-14(2)13)8-9-12-6-4-3-5-7-12/h3-7H,1,10H2,2H3
InChIKeyGDEZJMNFBXSPQQ-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.97
Rot. Bonds2

About 3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene

3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene (PubChem CID 86044232) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene
PubChem CID86044232
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene
SMILESC=C(C#Cc1ccccc1)CS(C)=O
InChIInChI=1S/C12H12OS/c1-11(10-14(2)13)8-9-12-6-4-3-5-7-12/h3-7H,1,10H2,2H3
InChIKeyGDEZJMNFBXSPQQ-UHFFFAOYSA-N
XLogP1.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-4-phenylbut-3-yn-1-ol
CID 10534945
1-methoxy-4-(2-methylidene-4-phenylbut-3-ynoxy)benzene
CID 132594546
1-methyl-4-(2-methylidene-4-phenylbut-3-ynoxy)benzene
CID 132594542
5-methylsulfinylpent-1-ynylbenzene
CID 15311000
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
4-phenylbut-1-en-3-yn-2-yl acetate
CID 15864474
but-1-ynylbenzene;2-methylprop-1-ene
CID 164573656
3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one
CID 25104775
[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
3-methylpenta-3,4-dien-1-ynylbenzene
CID 11182723
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene?
The IUPAC name of 3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene (CID 86044232) is 3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene.
What is the SMILES notation for 3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene?
The canonical SMILES for 3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene is C=C(C#Cc1ccccc1)CS(C)=O.
What is the InChIKey of 3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene?
The InChIKey is GDEZJMNFBXSPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-11(10-14(2)13)8-9-12-6-4-3-5-7-12/h3-7H,1,10H2,2H3.
What are the key properties of 3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene?
3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene has a molecular weight of 204.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene is sourced from PubChem (CID 86044232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).