butylsulfanyl(propylsulfanyl)methanone

C8H16OS2 — CID 101135926

IUPACbutylsulfanyl(propylsulfanyl)methanone
SMILESCCCCSC(=O)SCCC
InChIInChI=1S/C8H16OS2/c1-3-5-7-11-8(9)10-6-4-2/h3-7H2,1-2H3
InChIKeyXRFGHIMQRLMMSP-UHFFFAOYSA-N
MW192.35 g/mol
LogP3.78
Rot. Bonds5

About butylsulfanyl(propylsulfanyl)methanone

butylsulfanyl(propylsulfanyl)methanone (PubChem CID 101135926) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is butylsulfanyl(propylsulfanyl)methanone.

Molecular Properties

Compound Namebutylsulfanyl(propylsulfanyl)methanone
PubChem CID101135926
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Namebutylsulfanyl(propylsulfanyl)methanone
SMILESCCCCSC(=O)SCCC
InChIInChI=1S/C8H16OS2/c1-3-5-7-11-8(9)10-6-4-2/h3-7H2,1-2H3
InChIKeyXRFGHIMQRLMMSP-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 53.78
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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Related Compounds

bis(propylsulfanyl)methanone
CID 536266
S-butyl 2,2-dimethylpropanethioate
CID 12634487
S-butyl nonanethioate
CID 10421399
methyl butylsulfanylformate
CID 18471928
2,3-bis(butylsulfanyl)buta-1,3-diene
CID 87361196
S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974
2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid
CID 171782264
1-prop-1-en-2-ylsulfanylbutane
CID 88558402
S-propyl carbamothioate;dihydrochloride
CID 88720488
S-propyl N,N-dimethylcarbamothioate
CID 13228568
CID 50923072
CID 50923072

Frequently Asked Questions

What is the IUPAC name of butylsulfanyl(propylsulfanyl)methanone?
The IUPAC name of butylsulfanyl(propylsulfanyl)methanone (CID 101135926) is butylsulfanyl(propylsulfanyl)methanone.
What is the SMILES notation for butylsulfanyl(propylsulfanyl)methanone?
The canonical SMILES for butylsulfanyl(propylsulfanyl)methanone is CCCCSC(=O)SCCC.
What is the InChIKey of butylsulfanyl(propylsulfanyl)methanone?
The InChIKey is XRFGHIMQRLMMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-3-5-7-11-8(9)10-6-4-2/h3-7H2,1-2H3.
What are the key properties of butylsulfanyl(propylsulfanyl)methanone?
butylsulfanyl(propylsulfanyl)methanone has a molecular weight of 192.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanyl(propylsulfanyl)methanone is sourced from PubChem (CID 101135926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).