bis(butylsulfanyl)methanone

C9H18OS2 — CID 3802741

IUPACbis(butylsulfanyl)methanone
SMILESCCCCSC(=O)SCCCC
InChIInChI=1S/C9H18OS2/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3
InChIKeyCHNMHMHMCLCZTL-UHFFFAOYSA-N
MW206.38 g/mol
LogP4.17
Rot. Bonds6

About bis(butylsulfanyl)methanone

bis(butylsulfanyl)methanone (PubChem CID 3802741) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is bis(butylsulfanyl)methanone.

Molecular Properties

Compound Namebis(butylsulfanyl)methanone
PubChem CID3802741
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Namebis(butylsulfanyl)methanone
SMILESCCCCSC(=O)SCCCC
InChIInChI=1S/C9H18OS2/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3
InChIKeyCHNMHMHMCLCZTL-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 54.17
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(butylsulfanyl)methanone?
The IUPAC name of bis(butylsulfanyl)methanone (CID 3802741) is bis(butylsulfanyl)methanone.
What is the SMILES notation for bis(butylsulfanyl)methanone?
The canonical SMILES for bis(butylsulfanyl)methanone is CCCCSC(=O)SCCCC.
What is the InChIKey of bis(butylsulfanyl)methanone?
The InChIKey is CHNMHMHMCLCZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3.
What are the key properties of bis(butylsulfanyl)methanone?
bis(butylsulfanyl)methanone has a molecular weight of 206.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butylsulfanyl)methanone is sourced from PubChem (CID 3802741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).