4-prop-2-enylsulfinylbut-1-ynylbenzene

C13H14OS — CID 135086824

IUPAC4-prop-2-enylsulfinylbut-1-ynylbenzene
SMILESC=CCS(=O)CCC#Cc1ccccc1
InChIInChI=1S/C13H14OS/c1-2-11-15(14)12-7-6-10-13-8-4-3-5-9-13/h2-5,8-9H,1,7,11-12H2
InChIKeyJELJFQRSUUDOKF-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.36
Rot. Bonds4

About 4-prop-2-enylsulfinylbut-1-ynylbenzene

4-prop-2-enylsulfinylbut-1-ynylbenzene (PubChem CID 135086824) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-prop-2-enylsulfinylbut-1-ynylbenzene.

Molecular Properties

Compound Name4-prop-2-enylsulfinylbut-1-ynylbenzene
PubChem CID135086824
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name4-prop-2-enylsulfinylbut-1-ynylbenzene
SMILESC=CCS(=O)CCC#Cc1ccccc1
InChIInChI=1S/C13H14OS/c1-2-11-15(14)12-7-6-10-13-8-4-3-5-9-13/h2-5,8-9H,1,7,11-12H2
InChIKeyJELJFQRSUUDOKF-UHFFFAOYSA-N
XLogP2.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methylsulfinylpent-1-ynylbenzene
CID 15311000
4-phenylbut-3-yne-1-thiol
CID 12602832
N-(5-phenylpent-4-ynylidene)hydroxylamine
CID 168876172
6-bromohex-1-ynylbenzene
CID 10728550
but-3-enyl 4-phenylbut-3-ynoate
CID 175398861
7-phenylhept-6-yn-2-one
CID 11084575
N-formyl-N-(3-phenylprop-2-ynyl)formamide
CID 130431755
deca-1,9-diynylbenzene
CID 86004260
tridec-1-ynylbenzene
CID 19991064
1-(4-chlorophenyl)-5-phenylpent-4-yn-1-one
CID 132582626
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylsulfinylbut-1-ynylbenzene?
The IUPAC name of 4-prop-2-enylsulfinylbut-1-ynylbenzene (CID 135086824) is 4-prop-2-enylsulfinylbut-1-ynylbenzene.
What is the SMILES notation for 4-prop-2-enylsulfinylbut-1-ynylbenzene?
The canonical SMILES for 4-prop-2-enylsulfinylbut-1-ynylbenzene is C=CCS(=O)CCC#Cc1ccccc1.
What is the InChIKey of 4-prop-2-enylsulfinylbut-1-ynylbenzene?
The InChIKey is JELJFQRSUUDOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-2-11-15(14)12-7-6-10-13-8-4-3-5-9-13/h2-5,8-9H,1,7,11-12H2.
What are the key properties of 4-prop-2-enylsulfinylbut-1-ynylbenzene?
4-prop-2-enylsulfinylbut-1-ynylbenzene has a molecular weight of 218.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylsulfinylbut-1-ynylbenzene is sourced from PubChem (CID 135086824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).