2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol

C14H17F3O3S — CID 66023413

IUPAC2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILESO=S1(=O)CCC(C(CO)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H17F3O3S/c15-14(16,17)13-3-1-2-10(7-13)6-12(8-18)11-4-5-21(19,20)9-11/h1-3,7,11-12,18H,4-6,8-9H2
InChIKeyHBVBRMHKWKHSIN-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.29
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol

2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 66023413) has the molecular formula C14H17F3O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID66023413
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILESO=S1(=O)CCC(C(CO)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H17F3O3S/c15-14(16,17)13-3-1-2-10(7-13)6-12(8-18)11-4-5-21(19,20)9-11/h1-3,7,11-12,18H,4-6,8-9H2
InChIKeyHBVBRMHKWKHSIN-UHFFFAOYSA-N
XLogP2.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023856
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023416
2-cyclopentyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 112569664
3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033971
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8781862
N-[(2S)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 154512800
2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-ol
CID 66058572
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268366
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)benzamide
CID 8781843
(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
CID 93324806
2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol
CID 66025406
(3R)-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 7116118

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol (CID 66023413) is 2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol is O=S1(=O)CCC(C(CO)Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is HBVBRMHKWKHSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3S/c15-14(16,17)13-3-1-2-10(7-13)6-12(8-18)11-4-5-21(19,20)9-11/h1-3,7,11-12,18H,4-6,8-9H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol?
2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 322.35 g/mol, XLogP of 2.29, 4 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)-3-[3-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 66023413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).