3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol

C15H22O3S — CID 66023416

IUPAC3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESCc1cc(C)cc(CC(CO)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H22O3S/c1-11-5-12(2)7-13(6-11)8-15(9-16)14-3-4-19(17,18)10-14/h5-7,14-16H,3-4,8-10H2,1-2H3
InChIKeyRINOBWXUSURFCA-UHFFFAOYSA-N
MW282.40 g/mol
LogP1.89
Rot. Bonds4

About 3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol

3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (PubChem CID 66023416) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
PubChem CID66023416
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESCc1cc(C)cc(CC(CO)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H22O3S/c1-11-5-12(2)7-13(6-11)8-15(9-16)14-3-4-19(17,18)10-14/h5-7,14-16H,3-4,8-10H2,1-2H3
InChIKeyRINOBWXUSURFCA-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529445
3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023856
3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 79711236
[2-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105258836
3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 113456071
3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023421
2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 66023413
3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66024303
2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol
CID 66025406
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446
2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol
CID 114210553
3-(1-cyclopentylpyrazol-3-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66025176

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (CID 66023416) is 3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is Cc1cc(C)cc(CC(CO)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The InChIKey is RINOBWXUSURFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-11-5-12(2)7-13(6-11)8-15(9-16)14-3-4-19(17,18)10-14/h5-7,14-16H,3-4,8-10H2,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol has a molecular weight of 282.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is sourced from PubChem (CID 66023416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).