(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol

C15H22O3S — CID 104521153

IUPAC(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc(C(O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C15H22O3S/c1-11(2)12-6-8-13(9-7-12)15(16)14-5-3-4-10-19(14,17)18/h6-9,11,14-16H,3-5,10H2,1-2H3
InChIKeyCGJJMRSTFNXWDH-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.81
Rot. Bonds3

About (1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol

(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol (PubChem CID 104521153) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol
PubChem CID104521153
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc(C(O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C15H22O3S/c1-11(2)12-6-8-13(9-7-12)15(16)14-5-3-4-10-19(14,17)18/h6-9,11,14-16H,3-5,10H2,1-2H3
InChIKeyCGJJMRSTFNXWDH-UHFFFAOYSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol
CID 107562253
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol
CID 104521053
(2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol
CID 104521199
(3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol
CID 104661167
(1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol
CID 104521196
(1,1-dioxothian-2-yl)-[2-(trifluoromethyl)phenyl]methanol
CID 115795998
2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide
CID 104521504
1-(1,1-dioxothian-2-yl)-2-methylbutan-1-ol
CID 115823354
3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol
CID 104522717
2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide
CID 104521706
1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 115852209
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol?
The IUPAC name of (1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol (CID 104521153) is (1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol?
The canonical SMILES for (1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol is CC(C)c1ccc(C(O)C2CCCCS2(=O)=O)cc1.
What is the InChIKey of (1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol?
The InChIKey is CGJJMRSTFNXWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-11(2)12-6-8-13(9-7-12)15(16)14-5-3-4-10-19(14,17)18/h6-9,11,14-16H,3-5,10H2,1-2H3.
What are the key properties of (1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol?
(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol has a molecular weight of 282.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 104521153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).