pentoxysulfanylbenzene

C11H16OS — CID 10921472

IUPACpentoxysulfanylbenzene
SMILESCCCCCOSc1ccccc1
InChIInChI=1S/C11H16OS/c1-2-3-7-10-12-13-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyCFWDAASLZYYCPE-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.90
Rot. Bonds6

About pentoxysulfanylbenzene

pentoxysulfanylbenzene (PubChem CID 10921472) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is pentoxysulfanylbenzene.

Molecular Properties

Compound Namepentoxysulfanylbenzene
PubChem CID10921472
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Namepentoxysulfanylbenzene
SMILESCCCCCOSc1ccccc1
InChIInChI=1S/C11H16OS/c1-2-3-7-10-12-13-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyCFWDAASLZYYCPE-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentoxyethylsulfanylbenzene
CID 79403621
1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
CID 67939452
(4-pentylcyclohexyl)methoxysulfanylbenzene
CID 19993165
didodecoxy(phenylsulfanyl)phosphane
CID 169021421
(4-butylcyclohexyl)methoxysulfanylbenzene
CID 19992943
nickel;octylsulfanylbenzene
CID 157277722
pentoxybenzene;undecane
CID 174778179
butyl-oxo-phenylsulfanyloxyphosphanium
CID 175377356
heptan-3-yloxysulfanylbenzene
CID 15445018
zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide
CID 87462018
1-pentoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993028
hexadecyl 2-phenylsulfanylacetate
CID 531636

Frequently Asked Questions

What is the IUPAC name of pentoxysulfanylbenzene?
The IUPAC name of pentoxysulfanylbenzene (CID 10921472) is pentoxysulfanylbenzene.
What is the SMILES notation for pentoxysulfanylbenzene?
The canonical SMILES for pentoxysulfanylbenzene is CCCCCOSc1ccccc1.
What is the InChIKey of pentoxysulfanylbenzene?
The InChIKey is CFWDAASLZYYCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-2-3-7-10-12-13-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of pentoxysulfanylbenzene?
pentoxysulfanylbenzene has a molecular weight of 196.32 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentoxysulfanylbenzene is sourced from PubChem (CID 10921472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).