2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol

C15H22O3S — CID 105131014

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol
SMILESCCCc1cccc(C(O)CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H22O3S/c1-2-4-12-5-3-6-14(9-12)15(16)10-13-7-8-19(17,18)11-13/h3,5-6,9,13,15-16H,2,4,7-8,10-11H2,1H3
InChIKeySUPGBSKTJZUBTI-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.50
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol

2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol (PubChem CID 105131014) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol
PubChem CID105131014
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol
SMILESCCCc1cccc(C(O)CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H22O3S/c1-2-4-12-5-3-6-14(9-12)15(16)10-13-7-8-19(17,18)11-13/h3,5-6,9,13,15-16H,2,4,7-8,10-11H2,1H3
InChIKeySUPGBSKTJZUBTI-UHFFFAOYSA-N
XLogP2.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine
CID 105187986
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
[3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol
CID 115050232
2-(1,1-dioxothiolan-3-yl)-1-quinolin-7-ylethanol
CID 105118989
1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one
CID 70710991
2-(1,1-dioxothiolan-3-yl)-1-naphthalen-1-ylethanol
CID 105092607
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine
CID 105091061
2-cycloheptyl-1-(3-propylphenyl)ethanamine
CID 105050523
1-(3-propylphenyl)ethanamine
CID 116543909
cyclohex-3-en-1-yl-(3-propylphenyl)methanol
CID 116542536
2-(3-propylphenyl)propanal
CID 105436614
1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105140351

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol (CID 105131014) is 2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol is CCCc1cccc(C(O)CC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol?
The InChIKey is SUPGBSKTJZUBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-2-4-12-5-3-6-14(9-12)15(16)10-13-7-8-19(17,18)11-13/h3,5-6,9,13,15-16H,2,4,7-8,10-11H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol?
2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol has a molecular weight of 282.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol is sourced from PubChem (CID 105131014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).