pentylsulfonylsulfanylbenzene

C11H16O2S2 — CID 12696096

IUPACpentylsulfonylsulfanylbenzene
SMILESCCCCCS(=O)(=O)Sc1ccccc1
InChIInChI=1S/C11H16O2S2/c1-2-3-7-10-15(12,13)14-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeySVDCYCBQAICUHP-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.30
Rot. Bonds6

About pentylsulfonylsulfanylbenzene

pentylsulfonylsulfanylbenzene (PubChem CID 12696096) has the molecular formula C11H16O2S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is pentylsulfonylsulfanylbenzene.

Molecular Properties

Compound Namepentylsulfonylsulfanylbenzene
PubChem CID12696096
Molecular FormulaC11H16O2S2
Molecular Weight244.38 g/mol
Exact Mass244.06
IUPAC Namepentylsulfonylsulfanylbenzene
SMILESCCCCCS(=O)(=O)Sc1ccccc1
InChIInChI=1S/C11H16O2S2/c1-2-3-7-10-15(12,13)14-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeySVDCYCBQAICUHP-UHFFFAOYSA-N
XLogP3.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexylsulfonylsulfanylmethylbenzene
CID 21134927
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
CID 87453116
benzenesulfonic acid;nonane
CID 158294552
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
phenyl dodecane-1-sulfonate;titanium
CID 174899934
dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone
CID 157232033
N-benzylpentadecane-1-sulfonamide
CID 14025944
1-pentylsulfonyl-2-phenylbenzene
CID 69120120
2-phenylsulfanylheptanoic acid
CID 57359587
N-(3-pentylsulfonylpropyl)aniline
CID 107757198
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393
(2-butylsulfonyl-1-phenylethyl)benzene
CID 58218103

Frequently Asked Questions

What is the IUPAC name of pentylsulfonylsulfanylbenzene?
The IUPAC name of pentylsulfonylsulfanylbenzene (CID 12696096) is pentylsulfonylsulfanylbenzene.
What is the SMILES notation for pentylsulfonylsulfanylbenzene?
The canonical SMILES for pentylsulfonylsulfanylbenzene is CCCCCS(=O)(=O)Sc1ccccc1.
What is the InChIKey of pentylsulfonylsulfanylbenzene?
The InChIKey is SVDCYCBQAICUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S2/c1-2-3-7-10-15(12,13)14-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of pentylsulfonylsulfanylbenzene?
pentylsulfonylsulfanylbenzene has a molecular weight of 244.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentylsulfonylsulfanylbenzene is sourced from PubChem (CID 12696096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).