octylsulfanylbenzene

C14H22S — CID 10878763

IUPACoctylsulfanylbenzene
SMILESCCCCCCCCSc1ccccc1
InChIInChI=1S/C14H22S/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyGMMWKYSAFBYKHU-UHFFFAOYSA-N
MW222.40 g/mol
LogP5.14
Rot. Bonds8

About octylsulfanylbenzene

octylsulfanylbenzene (PubChem CID 10878763) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is octylsulfanylbenzene.

Molecular Properties

Compound Nameoctylsulfanylbenzene
PubChem CID10878763
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Nameoctylsulfanylbenzene
SMILESCCCCCCCCSc1ccccc1
InChIInChI=1S/C14H22S/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyGMMWKYSAFBYKHU-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.40
LogP ≤ 55.14
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 octylsulfanylbenzene?
The IUPAC name of octylsulfanylbenzene (CID 10878763) is octylsulfanylbenzene.
What is the SMILES notation for octylsulfanylbenzene?
The canonical SMILES for octylsulfanylbenzene is CCCCCCCCSc1ccccc1.
What is the InChIKey of octylsulfanylbenzene?
The InChIKey is GMMWKYSAFBYKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3.
What are the key properties of octylsulfanylbenzene?
octylsulfanylbenzene has a molecular weight of 222.40 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octylsulfanylbenzene is sourced from PubChem (CID 10878763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).