1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane

C8H18O5S2 — CID 91149824

IUPAC1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane
SMILESCS(=O)(=O)CCCOCCCS(C)(=O)=O
InChIInChI=1S/C8H18O5S2/c1-14(9,10)7-3-5-13-6-4-8-15(2,11)12/h3-8H2,1-2H3
InChIKeyCCKJERLVHZQSLK-UHFFFAOYSA-N
MW258.36 g/mol
LogP-0.13
Rot. Bonds8

About 1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane

1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane (PubChem CID 91149824) has the molecular formula C8H18O5S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane.

Molecular Properties

Compound Name1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane
PubChem CID91149824
Molecular FormulaC8H18O5S2
Molecular Weight258.36 g/mol
Exact Mass258.06
IUPAC Name1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane
SMILESCS(=O)(=O)CCCOCCCS(C)(=O)=O
InChIInChI=1S/C8H18O5S2/c1-14(9,10)7-3-5-13-6-4-8-15(2,11)12/h3-8H2,1-2H3
InChIKeyCCKJERLVHZQSLK-UHFFFAOYSA-N
XLogP-0.13
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(3-methylsulfonylpropoxy)ethanamine
CID 63191293
8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide
CID 20805312
4-(4-methylsulfonylbutoxy)butane-1-sulfinate
CID 89121418
10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol
CID 20805189
3-(2-methoxyethoxy)-N-(3-methylsulfonylpropyl)propan-1-amine
CID 103409415
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylsulfonylpropan-1-amine
CID 104561861
3-methylsulfonyl-N-(2-propoxyethyl)propan-1-amine
CID 106451726
3-(2-methylsulfonylethoxymethyl)pentan-3-amine
CID 64572497
2-methyl-2-(3-methylsulfonylpropoxy)propan-1-amine
CID 65053387
4-(3-methylsulfonylpropoxy)cyclohexan-1-amine
CID 63191393
6-methylsulfonyl-1-propoxyhexan-3-amine
CID 105113081
N-methyl-2-(2-methylsulfonylethoxy)ethanamine
CID 62335675

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane?
The IUPAC name of 1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane (CID 91149824) is 1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane.
What is the SMILES notation for 1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane?
The canonical SMILES for 1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane is CS(=O)(=O)CCCOCCCS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane?
The InChIKey is CCKJERLVHZQSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O5S2/c1-14(9,10)7-3-5-13-6-4-8-15(2,11)12/h3-8H2,1-2H3.
What are the key properties of 1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane?
1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane has a molecular weight of 258.36 g/mol, XLogP of -0.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane is sourced from PubChem (CID 91149824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).