1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol

C12H29IO6S3 — CID 158320314

IUPAC1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol
SMILESCS(=O)(=O)CCCI.CS(=O)(=O)CCCO.CSCCCO
InChIInChI=1S/C4H9IO2S.C4H10O3S.C4H10OS/c2*1-8(6,7)4-2-3-5;1-6-4-2-3-5/h2-4H2,1H3;5H,2-4H2,1H3;5H,2-4H2,1H3
InChIKeyGOTNFTYWBNKJLU-UHFFFAOYSA-N
MW492.46 g/mol
LogP1.00
Rot. Bonds9

About 1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol

1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol (PubChem CID 158320314) has the molecular formula C12H29IO6S3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol
PubChem CID158320314
Molecular FormulaC12H29IO6S3
Molecular Weight492.46 g/mol
Exact Mass492.02
IUPAC Name1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol
SMILESCS(=O)(=O)CCCI.CS(=O)(=O)CCCO.CSCCCO
InChIInChI=1S/C4H9IO2S.C4H10O3S.C4H10OS/c2*1-8(6,7)4-2-3-5;1-6-4-2-3-5/h2-4H2,1H3;5H,2-4H2,1H3;5H,2-4H2,1H3
InChIKeyGOTNFTYWBNKJLU-UHFFFAOYSA-N
XLogP1.00
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol?
The IUPAC name of 1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol (CID 158320314) is 1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol is CS(=O)(=O)CCCI.CS(=O)(=O)CCCO.CSCCCO.
What is the InChIKey of 1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol?
The InChIKey is GOTNFTYWBNKJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9IO2S.C4H10O3S.C4H10OS/c2*1-8(6,7)4-2-3-5;1-6-4-2-3-5/h2-4H2,1H3;5H,2-4H2,1H3;5H,2-4H2,1H3.
What are the key properties of 1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol?
1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol has a molecular weight of 492.46 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methylsulfonylpropane;3-methylsulfanylpropan-1-ol;3-methylsulfonylpropan-1-ol is sourced from PubChem (CID 158320314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).