hexylsulfinylmethylbenzene

C13H20OS — CID 2249213

IUPAChexylsulfinylmethylbenzene
SMILESCCCCCCS(=O)Cc1ccccc1
InChIInChI=1S/C13H20OS/c1-2-3-4-8-11-15(14)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyPHCIFWWBMFKHLL-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.52
Rot. Bonds7

About hexylsulfinylmethylbenzene

hexylsulfinylmethylbenzene (PubChem CID 2249213) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is hexylsulfinylmethylbenzene.

Molecular Properties

Compound Namehexylsulfinylmethylbenzene
PubChem CID2249213
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Namehexylsulfinylmethylbenzene
SMILESCCCCCCS(=O)Cc1ccccc1
InChIInChI=1S/C13H20OS/c1-2-3-4-8-11-15(14)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyPHCIFWWBMFKHLL-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexylsulfinylmethylbenzene?
The IUPAC name of hexylsulfinylmethylbenzene (CID 2249213) is hexylsulfinylmethylbenzene.
What is the SMILES notation for hexylsulfinylmethylbenzene?
The canonical SMILES for hexylsulfinylmethylbenzene is CCCCCCS(=O)Cc1ccccc1.
What is the InChIKey of hexylsulfinylmethylbenzene?
The InChIKey is PHCIFWWBMFKHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-2-3-4-8-11-15(14)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3.
What are the key properties of hexylsulfinylmethylbenzene?
hexylsulfinylmethylbenzene has a molecular weight of 224.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexylsulfinylmethylbenzene is sourced from PubChem (CID 2249213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).