2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol

C13H20O3S — CID 111435451

IUPAC2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
SMILESCC(C)(O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C13H20O3S/c1-13(2,14)11-17(15,16)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyKVMRLEOHCRHHBE-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.80
Rot. Bonds6

About 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol

2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol (PubChem CID 111435451) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
PubChem CID111435451
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
SMILESCC(C)(O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C13H20O3S/c1-13(2,14)11-17(15,16)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyKVMRLEOHCRHHBE-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
CID 52541496
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate
CID 67723895
N-(2-hydroxy-2-phenylpropyl)-3-phenylpropane-1-sulfonamide
CID 110664059
2-methyl-6-phenylhexan-2-ol
CID 12716611
3-phenylpropylsulfonylmethanesulfonamide
CID 14460415
3-(3-phenylpropylsulfonyl)butan-2-ol
CID 122142904
3-but-2-enylsulfonylpropylbenzene
CID 76865479
3-(2-ethoxyethylsulfonyl)propylbenzene
CID 78832413
2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid
CID 119209215
3-(3-phenylpropylsulfonylmethyl)pentanedioic acid
CID 151959580
N-(2,2-dimethylpropyl)-N-methyl-3-phenylpropane-1-sulfonamide
CID 110669404

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol?
The IUPAC name of 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol (CID 111435451) is 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol.
What is the SMILES notation for 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol?
The canonical SMILES for 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol is CC(C)(O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol?
The InChIKey is KVMRLEOHCRHHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-13(2,14)11-17(15,16)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,6,9-11H2,1-2H3.
What are the key properties of 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol?
2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol has a molecular weight of 256.37 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol is sourced from PubChem (CID 111435451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).