2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid

C14H15BrO3S — CID 20537044

IUPAC2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(=O)C(Sc2ccc(Br)cc2)C1
InChIInChI=1S/C14H15BrO3S/c15-10-2-4-11(5-3-10)19-13-7-9(8-14(17)18)1-6-12(13)16/h2-5,9,13H,1,6-8H2,(H,17,18)
InChIKeyYUCXWKYOWAOCQV-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.75
Rot. Bonds4

About 2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid

2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid (PubChem CID 20537044) has the molecular formula C14H15BrO3S and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid
PubChem CID20537044
Molecular FormulaC14H15BrO3S
Molecular Weight343.24 g/mol
Exact Mass341.99
IUPAC Name2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(=O)C(Sc2ccc(Br)cc2)C1
InChIInChI=1S/C14H15BrO3S/c15-10-2-4-11(5-3-10)19-13-7-9(8-14(17)18)1-6-12(13)16/h2-5,9,13H,1,6-8H2,(H,17,18)
InChIKeyYUCXWKYOWAOCQV-UHFFFAOYSA-N
XLogP3.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid (CID 20537044) is 2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid is O=C(O)CC1CCC(=O)C(Sc2ccc(Br)cc2)C1.
What is the InChIKey of 2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid?
The InChIKey is YUCXWKYOWAOCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3S/c15-10-2-4-11(5-3-10)19-13-7-9(8-14(17)18)1-6-12(13)16/h2-5,9,13H,1,6-8H2,(H,17,18).
What are the key properties of 2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid?
2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid has a molecular weight of 343.24 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)sulfanyl-4-oxocyclohexyl]acetic acid is sourced from PubChem (CID 20537044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).