1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid

C11H11BrO3S — CID 66040392

IUPAC1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(Br)cc2)CC(O)C1
InChIInChI=1S/C11H11BrO3S/c12-7-1-3-9(4-2-7)16-11(10(14)15)5-8(13)6-11/h1-4,8,13H,5-6H2,(H,14,15)
InChIKeyRTVCRQGONKDCHH-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.52
Rot. Bonds3

About 1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid

1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid (PubChem CID 66040392) has the molecular formula C11H11BrO3S and a molecular weight of 303.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
PubChem CID66040392
Molecular FormulaC11H11BrO3S
Molecular Weight303.18 g/mol
Exact Mass301.96
IUPAC Name1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(Br)cc2)CC(O)C1
InChIInChI=1S/C11H11BrO3S/c12-7-1-3-9(4-2-7)16-11(10(14)15)5-8(13)6-11/h1-4,8,13H,5-6H2,(H,14,15)
InChIKeyRTVCRQGONKDCHH-UHFFFAOYSA-N
XLogP2.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid (CID 66040392) is 1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid is O=C(O)C1(Sc2ccc(Br)cc2)CC(O)C1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid?
The InChIKey is RTVCRQGONKDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3S/c12-7-1-3-9(4-2-7)16-11(10(14)15)5-8(13)6-11/h1-4,8,13H,5-6H2,(H,14,15).
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid?
1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid has a molecular weight of 303.18 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 66040392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).