benzyl(butyl)sulfanium

C11H17S+ — CID 144833626

IUPACbenzyl(butyl)sulfanium
SMILESCCCC[SH+]Cc1ccccc1
InChIInChI=1S/C11H16S/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3/p+1
InChIKeyBTNRQGYYIMWJRV-UHFFFAOYSA-O
MW181.32 g/mol
LogP2.80
Rot. Bonds5

About benzyl(butyl)sulfanium

benzyl(butyl)sulfanium (PubChem CID 144833626) has the molecular formula C11H17S+ and a molecular weight of 181.32 g/mol. Its IUPAC name is benzyl(butyl)sulfanium.

Molecular Properties

Compound Namebenzyl(butyl)sulfanium
PubChem CID144833626
Molecular FormulaC11H17S+
Molecular Weight181.32 g/mol
Exact Mass181.10
IUPAC Namebenzyl(butyl)sulfanium
SMILESCCCC[SH+]Cc1ccccc1
InChIInChI=1S/C11H16S/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3/p+1
InChIKeyBTNRQGYYIMWJRV-UHFFFAOYSA-O
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-1-phenylmethanamine;hexane
CID 174855522
hexakis(decane);ethylbenzene
CID 173398562
octylbenzene
CID 16607
butylbenzene;propylbenzene
CID 142022125
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
dibenzyl-bromo-didodecyl-λ5-phosphane
CID 140528034
benzyl-bromo-dimethyl-pentyl-λ5-phosphane
CID 140527604
hexylbenzene;hydrogen peroxide
CID 90001206
butylbenzene;hydroxylamine
CID 175142403

Frequently Asked Questions

What is the IUPAC name of benzyl(butyl)sulfanium?
The IUPAC name of benzyl(butyl)sulfanium (CID 144833626) is benzyl(butyl)sulfanium.
What is the SMILES notation for benzyl(butyl)sulfanium?
The canonical SMILES for benzyl(butyl)sulfanium is CCCC[SH+]Cc1ccccc1.
What is the InChIKey of benzyl(butyl)sulfanium?
The InChIKey is BTNRQGYYIMWJRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16S/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3/p+1.
What are the key properties of benzyl(butyl)sulfanium?
benzyl(butyl)sulfanium has a molecular weight of 181.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(butyl)sulfanium is sourced from PubChem (CID 144833626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).