3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol

C17H26O3S — CID 66023856

IUPAC3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESCC(C)(C)c1ccc(CC(CO)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H26O3S/c1-17(2,3)16-6-4-13(5-7-16)10-15(11-18)14-8-9-21(19,20)12-14/h4-7,14-15,18H,8-12H2,1-3H3
InChIKeySOBGNDGPFWVBRV-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.57
Rot. Bonds4

About 3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol

3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (PubChem CID 66023856) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
PubChem CID66023856
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESCC(C)(C)c1ccc(CC(CO)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H26O3S/c1-17(2,3)16-6-4-13(5-7-16)10-15(11-18)14-8-9-21(19,20)12-14/h4-7,14-15,18H,8-12H2,1-3H3
InChIKeySOBGNDGPFWVBRV-UHFFFAOYSA-N
XLogP2.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023416
2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 66023413
3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023421
3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 79711236
3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 113456071
2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol
CID 114210553
3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66024303
2-(4-tert-butylphenyl)-1-cyclopropylethanol
CID 62608769
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 62529651
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62528849
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (CID 66023856) is 3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is CC(C)(C)c1ccc(CC(CO)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The InChIKey is SOBGNDGPFWVBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-17(2,3)16-6-4-13(5-7-16)10-15(11-18)14-8-9-21(19,20)12-14/h4-7,14-15,18H,8-12H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol has a molecular weight of 310.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is sourced from PubChem (CID 66023856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).