pentylsulfanylbenzene

C11H16S — CID 573677

IUPACpentylsulfanylbenzene
SMILESCCCCCSc1ccccc1
InChIInChI=1S/C11H16S/c1-2-3-7-10-12-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyDUGRRXREOWMDFE-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.97
Rot. Bonds5

About pentylsulfanylbenzene

pentylsulfanylbenzene (PubChem CID 573677) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is pentylsulfanylbenzene.

Molecular Properties

Compound Namepentylsulfanylbenzene
PubChem CID573677
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Namepentylsulfanylbenzene
SMILESCCCCCSc1ccccc1
InChIInChI=1S/C11H16S/c1-2-3-7-10-12-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyDUGRRXREOWMDFE-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.97
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 pentylsulfanylbenzene?
The IUPAC name of pentylsulfanylbenzene (CID 573677) is pentylsulfanylbenzene.
What is the SMILES notation for pentylsulfanylbenzene?
The canonical SMILES for pentylsulfanylbenzene is CCCCCSc1ccccc1.
What is the InChIKey of pentylsulfanylbenzene?
The InChIKey is DUGRRXREOWMDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-2-3-7-10-12-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of pentylsulfanylbenzene?
pentylsulfanylbenzene has a molecular weight of 180.32 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentylsulfanylbenzene is sourced from PubChem (CID 573677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).