bis(pentylsulfanyl)methanone

C11H22OS2 — CID 88690730

IUPACbis(pentylsulfanyl)methanone
SMILESCCCCCSC(=O)SCCCCC
InChIInChI=1S/C11H22OS2/c1-3-5-7-9-13-11(12)14-10-8-6-4-2/h3-10H2,1-2H3
InChIKeyGGSFNCYITAKOGQ-UHFFFAOYSA-N
MW234.43 g/mol
LogP4.95
Rot. Bonds8

About bis(pentylsulfanyl)methanone

bis(pentylsulfanyl)methanone (PubChem CID 88690730) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is bis(pentylsulfanyl)methanone.

Molecular Properties

Compound Namebis(pentylsulfanyl)methanone
PubChem CID88690730
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Namebis(pentylsulfanyl)methanone
SMILESCCCCCSC(=O)SCCCCC
InChIInChI=1S/C11H22OS2/c1-3-5-7-9-13-11(12)14-10-8-6-4-2/h3-10H2,1-2H3
InChIKeyGGSFNCYITAKOGQ-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(pentylsulfanyl)methanone?
The IUPAC name of bis(pentylsulfanyl)methanone (CID 88690730) is bis(pentylsulfanyl)methanone.
What is the SMILES notation for bis(pentylsulfanyl)methanone?
The canonical SMILES for bis(pentylsulfanyl)methanone is CCCCCSC(=O)SCCCCC.
What is the InChIKey of bis(pentylsulfanyl)methanone?
The InChIKey is GGSFNCYITAKOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-3-5-7-9-13-11(12)14-10-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of bis(pentylsulfanyl)methanone?
bis(pentylsulfanyl)methanone has a molecular weight of 234.43 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pentylsulfanyl)methanone is sourced from PubChem (CID 88690730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).