1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol

C14H19FO3S — CID 115838262

IUPAC1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol
SMILESCc1cc(F)ccc1CC(O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H19FO3S/c1-10-8-12(15)6-5-11(10)9-13(16)14-4-2-3-7-19(14,17)18/h5-6,8,13-14,16H,2-4,7,9H2,1H3
InChIKeyZXKMUMDDMRXNIQ-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.00
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol

1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol (PubChem CID 115838262) has the molecular formula C14H19FO3S and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol
PubChem CID115838262
Molecular FormulaC14H19FO3S
Molecular Weight286.37 g/mol
Exact Mass286.10
IUPAC Name1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol
SMILESCc1cc(F)ccc1CC(O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H19FO3S/c1-10-8-12(15)6-5-11(10)9-13(16)14-4-2-3-7-19(14,17)18/h5-6,8,13-14,16H,2-4,7,9H2,1H3
InChIKeyZXKMUMDDMRXNIQ-UHFFFAOYSA-N
XLogP2.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-2-(4-fluoro-2-methylphenyl)ethanol
CID 114346848
2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
CID 104522099
2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
CID 115822685
2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115843641
2-(4-fluoro-2-methylphenyl)-1-(5-methyloxolan-2-yl)ethanol
CID 114347006
1-(1,1-dioxothiolan-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]methanamine
CID 81038538
1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 114346556
2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 104519961
2-(4-fluoro-2-methylphenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanol
CID 114347478
1-cyclopentyl-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 115812569
1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107065689

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol (CID 115838262) is 1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol is Cc1cc(F)ccc1CC(O)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol?
The InChIKey is ZXKMUMDDMRXNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3S/c1-10-8-12(15)6-5-11(10)9-13(16)14-4-2-3-7-19(14,17)18/h5-6,8,13-14,16H,2-4,7,9H2,1H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol?
1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol has a molecular weight of 286.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol is sourced from PubChem (CID 115838262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).