(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol

C12H15BrO3S — CID 105410237

IUPAC(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESCc1ccc(C(O)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C12H15BrO3S/c1-8-2-3-9(6-11(8)13)12(14)10-4-5-17(15,16)7-10/h2-3,6,10,12,14H,4-5,7H2,1H3
InChIKeyAEPAORNFUQWWQI-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.23
Rot. Bonds2

About (3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol

(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol (PubChem CID 105410237) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
PubChem CID105410237
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESCc1ccc(C(O)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C12H15BrO3S/c1-8-2-3-9(6-11(8)13)12(14)10-4-5-17(15,16)7-10/h2-3,6,10,12,14H,4-5,7H2,1H3
InChIKeyAEPAORNFUQWWQI-UHFFFAOYSA-N
XLogP2.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
(2,5-dibromophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904990
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
(2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 82823031
(4-cyclobutylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 116505854
3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818211
5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one
CID 64905806
(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64906015
(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol
CID 64905807
8-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526222

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The IUPAC name of (3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol (CID 105410237) is (3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The canonical SMILES for (3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol is Cc1ccc(C(O)C2CCS(=O)(=O)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The InChIKey is AEPAORNFUQWWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-8-2-3-9(6-11(8)13)12(14)10-4-5-17(15,16)7-10/h2-3,6,10,12,14H,4-5,7H2,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol has a molecular weight of 319.22 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol is sourced from PubChem (CID 105410237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).