1-methylsulfanyl-4-methylsulfonylbutane

C6H14O2S2 — CID 130737042

IUPAC1-methylsulfanyl-4-methylsulfonylbutane
SMILESCSCCCCS(C)(=O)=O
InChIInChI=1S/C6H14O2S2/c1-9-5-3-4-6-10(2,7)8/h3-6H2,1-2H3
InChIKeyMJOFKRPZBRSWQT-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.17
Rot. Bonds5

About 1-methylsulfanyl-4-methylsulfonylbutane

1-methylsulfanyl-4-methylsulfonylbutane (PubChem CID 130737042) has the molecular formula C6H14O2S2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-methylsulfanyl-4-methylsulfonylbutane.

Molecular Properties

Compound Name1-methylsulfanyl-4-methylsulfonylbutane
PubChem CID130737042
Molecular FormulaC6H14O2S2
Molecular Weight182.31 g/mol
Exact Mass182.04
IUPAC Name1-methylsulfanyl-4-methylsulfonylbutane
SMILESCSCCCCS(C)(=O)=O
InChIInChI=1S/C6H14O2S2/c1-9-5-3-4-6-10(2,7)8/h3-6H2,1-2H3
InChIKeyMJOFKRPZBRSWQT-UHFFFAOYSA-N
XLogP1.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine
CID 58823063
1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol
CID 158320314
1-methylsulfanyl-2-(2-methylsulfonylethylsulfonyl)ethane
CID 15150066
1-methylsulfonylnonane
CID 19089493
9-methylsulfonylnonan-1-amine
CID 101417644
3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid
CID 59327826
3-methylsulfonylpropyl thiocyanate
CID 137495348
chloro 3-methylsulfanylpropane-1-sulfonate
CID 54303639
3-(4-methylsulfanylbutylamino)propane-1-sulfonamide
CID 103087965
6,6-dimethyl-1-methylsulfonylheptane
CID 157459266
1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane
CID 91149824
N-(2-ethylsulfonylethyl)-3-methylsulfanylpropan-1-amine
CID 63964934

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-methylsulfonylbutane?
The IUPAC name of 1-methylsulfanyl-4-methylsulfonylbutane (CID 130737042) is 1-methylsulfanyl-4-methylsulfonylbutane.
What is the SMILES notation for 1-methylsulfanyl-4-methylsulfonylbutane?
The canonical SMILES for 1-methylsulfanyl-4-methylsulfonylbutane is CSCCCCS(C)(=O)=O.
What is the InChIKey of 1-methylsulfanyl-4-methylsulfonylbutane?
The InChIKey is MJOFKRPZBRSWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S2/c1-9-5-3-4-6-10(2,7)8/h3-6H2,1-2H3.
What are the key properties of 1-methylsulfanyl-4-methylsulfonylbutane?
1-methylsulfanyl-4-methylsulfonylbutane has a molecular weight of 182.31 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-methylsulfonylbutane is sourced from PubChem (CID 130737042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).