bis(propylsulfanyl)methanone

C7H14OS2 — CID 536266

IUPACbis(propylsulfanyl)methanone
SMILESCCCSC(=O)SCCC
InChIInChI=1S/C7H14OS2/c1-3-5-9-7(8)10-6-4-2/h3-6H2,1-2H3
InChIKeyCHYITTURCHAELS-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.39
Rot. Bonds4

About bis(propylsulfanyl)methanone

bis(propylsulfanyl)methanone (PubChem CID 536266) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is bis(propylsulfanyl)methanone.

Molecular Properties

Compound Namebis(propylsulfanyl)methanone
PubChem CID536266
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Namebis(propylsulfanyl)methanone
SMILESCCCSC(=O)SCCC
InChIInChI=1S/C7H14OS2/c1-3-5-9-7(8)10-6-4-2/h3-6H2,1-2H3
InChIKeyCHYITTURCHAELS-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butylsulfanyl(propylsulfanyl)methanone
CID 101135926
CID 50923072
CID 50923072
S-propyl N,N-dimethylcarbamothioate
CID 13228568
S-propyl carbamothioate;dihydrochloride
CID 88720488
2-propylsulfanylbut-2-enoic acid
CID 154156155
S-propyl 2-amino-2-methylpropanethioate;hydrochloride
CID 140881808
sodium hydroxy(propylsulfanylcarbonyl)phosphinate
CID 23676696
1-prop-1-en-2-ylsulfanylpropane
CID 118361917
propyl N-carbamoylcarbamodithioate
CID 174741188
ethane;1-prop-1-en-2-ylsulfanylpropane
CID 171074458
CID 52937387
CID 52937387
S-propyl 4-methyl-3-methylidenehexanethioate
CID 146646991

Frequently Asked Questions

What is the IUPAC name of bis(propylsulfanyl)methanone?
The IUPAC name of bis(propylsulfanyl)methanone (CID 536266) is bis(propylsulfanyl)methanone.
What is the SMILES notation for bis(propylsulfanyl)methanone?
The canonical SMILES for bis(propylsulfanyl)methanone is CCCSC(=O)SCCC.
What is the InChIKey of bis(propylsulfanyl)methanone?
The InChIKey is CHYITTURCHAELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-3-5-9-7(8)10-6-4-2/h3-6H2,1-2H3.
What are the key properties of bis(propylsulfanyl)methanone?
bis(propylsulfanyl)methanone has a molecular weight of 178.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propylsulfanyl)methanone is sourced from PubChem (CID 536266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).