5-methylsulfinylpent-1-ynylbenzene

C12H14OS — CID 15311000

IUPAC5-methylsulfinylpent-1-ynylbenzene
SMILESCS(=O)CCCC#Cc1ccccc1
InChIInChI=1S/C12H14OS/c1-14(13)11-7-3-6-10-12-8-4-2-5-9-12/h2,4-5,8-9H,3,7,11H2,1H3
InChIKeyFNBAWFGRGWIQNY-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.20
Rot. Bonds3

About 5-methylsulfinylpent-1-ynylbenzene

5-methylsulfinylpent-1-ynylbenzene (PubChem CID 15311000) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 5-methylsulfinylpent-1-ynylbenzene.

Molecular Properties

Compound Name5-methylsulfinylpent-1-ynylbenzene
PubChem CID15311000
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name5-methylsulfinylpent-1-ynylbenzene
SMILESCS(=O)CCCC#Cc1ccccc1
InChIInChI=1S/C12H14OS/c1-14(13)11-7-3-6-10-12-8-4-2-5-9-12/h2,4-5,8-9H,3,7,11H2,1H3
InChIKeyFNBAWFGRGWIQNY-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-phenylhept-6-yn-2-one
CID 11084575
tridec-1-ynylbenzene
CID 19991064
4-prop-2-enylsulfinylbut-1-ynylbenzene
CID 135086824
ethane;non-1-ynylbenzene
CID 143616673
6-bromohex-1-ynylbenzene
CID 10728550
deca-1,9-diynylbenzene
CID 86004260
12,12-dimethyltridec-1-ynylbenzene
CID 151442672
5-phenyl-N-propylpent-4-yn-1-amine
CID 11401415
sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549
4-phenylbut-3-yne-1-thiol
CID 12602832
2-hydroxy-13-phenyltridec-12-ynoic acid
CID 71119642
3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene
CID 86044232

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfinylpent-1-ynylbenzene?
The IUPAC name of 5-methylsulfinylpent-1-ynylbenzene (CID 15311000) is 5-methylsulfinylpent-1-ynylbenzene.
What is the SMILES notation for 5-methylsulfinylpent-1-ynylbenzene?
The canonical SMILES for 5-methylsulfinylpent-1-ynylbenzene is CS(=O)CCCC#Cc1ccccc1.
What is the InChIKey of 5-methylsulfinylpent-1-ynylbenzene?
The InChIKey is FNBAWFGRGWIQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-14(13)11-7-3-6-10-12-8-4-2-5-9-12/h2,4-5,8-9H,3,7,11H2,1H3.
What are the key properties of 5-methylsulfinylpent-1-ynylbenzene?
5-methylsulfinylpent-1-ynylbenzene has a molecular weight of 206.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfinylpent-1-ynylbenzene is sourced from PubChem (CID 15311000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).