2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid

C16H20O3S — CID 70608969

IUPAC2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid
SMILESO=C(O)CC1C(O)CCC1C=CSCc1ccccc1
InChIInChI=1S/C16H20O3S/c17-15-7-6-13(14(15)10-16(18)19)8-9-20-11-12-4-2-1-3-5-12/h1-5,8-9,13-15,17H,6-7,10-11H2,(H,18,19)
InChIKeyJWYAIYCUVYPXAY-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.30
Rot. Bonds6

About 2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid

2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid (PubChem CID 70608969) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid
PubChem CID70608969
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid
SMILESO=C(O)CC1C(O)CCC1C=CSCc1ccccc1
InChIInChI=1S/C16H20O3S/c17-15-7-6-13(14(15)10-16(18)19)8-9-20-11-12-4-2-1-3-5-12/h1-5,8-9,13-15,17H,6-7,10-11H2,(H,18,19)
InChIKeyJWYAIYCUVYPXAY-UHFFFAOYSA-N
XLogP3.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid?
The IUPAC name of 2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid (CID 70608969) is 2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid?
The canonical SMILES for 2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid is O=C(O)CC1C(O)CCC1C=CSCc1ccccc1.
What is the InChIKey of 2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid?
The InChIKey is JWYAIYCUVYPXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c17-15-7-6-13(14(15)10-16(18)19)8-9-20-11-12-4-2-1-3-5-12/h1-5,8-9,13-15,17H,6-7,10-11H2,(H,18,19).
What are the key properties of 2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid?
2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid has a molecular weight of 292.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid is sourced from PubChem (CID 70608969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).