1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol

C15H22O4S — CID 115802823

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol
SMILESCC(C)(C(O)CCc1ccc2c(c1)CCO2)S(C)(=O)=O
InChIInChI=1S/C15H22O4S/c1-15(2,20(3,17)18)14(16)7-5-11-4-6-13-12(10-11)8-9-19-13/h4,6,10,14,16H,5,7-9H2,1-3H3
InChIKeyHYLSBXOZPNOOMZ-UHFFFAOYSA-N
MW298.40 g/mol
LogP1.74
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol

1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol (PubChem CID 115802823) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol
PubChem CID115802823
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol
SMILESCC(C)(C(O)CCc1ccc2c(c1)CCO2)S(C)(=O)=O
InChIInChI=1S/C15H22O4S/c1-15(2,20(3,17)18)14(16)7-5-11-4-6-13-12(10-11)8-9-19-13/h4,6,10,14,16H,5,7-9H2,1-3H3
InChIKeyHYLSBXOZPNOOMZ-UHFFFAOYSA-N
XLogP1.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine
CID 115864525
6-(2,3-dihydro-1-benzofuran-5-yl)-4,4-dimethylhexan-2-ol
CID 65442461
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]butan-2-amine
CID 81195482
[1-(2,3-dihydro-1-benzofuran-5-yl)-4-methylsulfonylpentan-3-yl]hydrazine
CID 105310444
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-hydroxypropanamide
CID 99829015
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3,5-dimethylphenyl)propan-1-ol
CID 65445470
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-ethylcyclopentyl)propan-1-ol
CID 115802827
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128
1-(2,3-dihydro-1-benzofuran-5-yl)-N,5,5-trimethylhexan-3-amine
CID 65445712
4-(2,3-dihydro-1-benzofuran-5-yl)-1-ethylsulfanylbutan-2-ol
CID 65446454
2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid
CID 59816088
1-(2,3-dihydro-1-benzofuran-5-yl)-5-pyridin-4-ylpentan-3-ol
CID 105101130

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol (CID 115802823) is 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol is CC(C)(C(O)CCc1ccc2c(c1)CCO2)S(C)(=O)=O.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol?
The InChIKey is HYLSBXOZPNOOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-15(2,20(3,17)18)14(16)7-5-11-4-6-13-12(10-11)8-9-19-13/h4,6,10,14,16H,5,7-9H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol?
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol has a molecular weight of 298.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol is sourced from PubChem (CID 115802823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).