2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid

C14H17ClO3S — CID 174598240

IUPAC2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2SCCC2O)c(Cl)c1
InChIInChI=1S/C14H17ClO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6,8,12-13,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyZGXJPQBAEIKOIK-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.94
Rot. Bonds4

About 2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid

2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid (PubChem CID 174598240) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid
PubChem CID174598240
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Name2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2SCCC2O)c(Cl)c1
InChIInChI=1S/C14H17ClO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6,8,12-13,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyZGXJPQBAEIKOIK-UHFFFAOYSA-N
XLogP2.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoic acid
CID 67265376
2-(3-chloro-4-propan-2-ylphenyl)propanoic acid
CID 84791168
2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
CID 12820634
2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117387283
2-[3-chloro-4-(2,4-difluorophenyl)phenyl]propanoic acid
CID 21406779
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[3-chloro-4-[(3-oxothiolan-2-ylidene)methyl]phenyl]propanoic acid
CID 123256939
2-[4-chloro-3-(dimethylamino)phenyl]propanoic acid
CID 115113110
(2S)-2-[3-fluoro-4-[[(1S,4S)-4-fluoro-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 155666081
2-[4-(3-aminooxetan-3-yl)-3-chlorophenyl]propanoic acid
CID 130407670
2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid
CID 12785141
(2S)-2-[3-chloro-4-(thiophene-2-carbonyl)phenyl]propanoic acid
CID 70637459

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid (CID 174598240) is 2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC2SCCC2O)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is ZGXJPQBAEIKOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c1-8(14(17)18)9-2-3-10(11(15)6-9)7-13-12(16)4-5-19-13/h2-3,6,8,12-13,16H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid?
2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 300.81 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 174598240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).