2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid

C14H18O3S — CID 83174314

IUPAC2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid
SMILESCC(O)(CC1(C(=O)O)CCCS1)c1ccccc1
InChIInChI=1S/C14H18O3S/c1-13(17,11-6-3-2-4-7-11)10-14(12(15)16)8-5-9-18-14/h2-4,6-7,17H,5,8-10H2,1H3,(H,15,16)
InChIKeyFZVLCMKLUZEKMM-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.63
Rot. Bonds4

About 2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid

2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid (PubChem CID 83174314) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid
PubChem CID83174314
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid
SMILESCC(O)(CC1(C(=O)O)CCCS1)c1ccccc1
InChIInChI=1S/C14H18O3S/c1-13(17,11-6-3-2-4-7-11)10-14(12(15)16)8-5-9-18-14/h2-4,6-7,17H,5,8-10H2,1H3,(H,15,16)
InChIKeyFZVLCMKLUZEKMM-UHFFFAOYSA-N
XLogP2.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-2-phenylpropyl)cyclopropane-1-carboxylic acid
CID 79426271
2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid
CID 83173223
2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid
CID 83173591
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid
CID 83174393
2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425213
2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 104813031
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylpropan-2-ol
CID 107271988
1-amino-2-phenylpropan-2-ol;hydrochloride
CID 17039439
1-[(1-methylcyclopentyl)amino]-2-phenylpropan-2-ol
CID 62373186
3-hydroxy-N-(2-hydroxy-2-phenylpropyl)-3-phenylbutanamide
CID 110025392
2-[1-[(2-methyl-2-phenylpropanoyl)amino]cyclobutyl]acetic acid
CID 79845796

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid (CID 83174314) is 2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid is CC(O)(CC1(C(=O)O)CCCS1)c1ccccc1.
What is the InChIKey of 2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid?
The InChIKey is FZVLCMKLUZEKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-13(17,11-6-3-2-4-7-11)10-14(12(15)16)8-5-9-18-14/h2-4,6-7,17H,5,8-10H2,1H3,(H,15,16).
What are the key properties of 2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid?
2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid has a molecular weight of 266.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83174314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).