2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol

C15H17ClO2S — CID 79450489

IUPAC2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
SMILESOCC(CO)(CCc1ccsc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO2S/c16-14-3-1-13(2-4-14)15(10-17,11-18)7-5-12-6-8-19-9-12/h1-4,6,8-9,17-18H,5,7,10-11H2
InChIKeyVGKKJZRBRUNJDI-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.26
Rot. Bonds6

About 2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol

2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol (PubChem CID 79450489) has the molecular formula C15H17ClO2S and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
PubChem CID79450489
Molecular FormulaC15H17ClO2S
Molecular Weight296.82 g/mol
Exact Mass296.06
IUPAC Name2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
SMILESOCC(CO)(CCc1ccsc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO2S/c16-14-3-1-13(2-4-14)15(10-17,11-18)7-5-12-6-8-19-9-12/h1-4,6,8-9,17-18H,5,7,10-11H2
InChIKeyVGKKJZRBRUNJDI-UHFFFAOYSA-N
XLogP3.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene
CID 79453047
2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450592
2-ethyl-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450472
2-(3-chlorophenyl)-2-(thiophen-3-ylmethyl)propane-1,3-diol
CID 79447253
3-[(4-chlorophenyl)methyl]thiophene
CID 24764290
4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile
CID 113318966
2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol
CID 79450052
2-(hydroxymethyl)-2-(2-thiophen-3-ylethylamino)propane-1,3-diol
CID 107852268
4-thiophen-3-ylbutan-1-ol
CID 54222621
2-(4-chlorophenyl)-2-(methoxymethyl)propane-1,3-diol
CID 103985263
3-[3-(chloromethyl)-3-ethylpentyl]thiophene
CID 66034934
3,4-dimethyl-1-thiophen-3-ylpentan-3-ol
CID 65146406

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol?
The IUPAC name of 2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol (CID 79450489) is 2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol?
The canonical SMILES for 2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol is OCC(CO)(CCc1ccsc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol?
The InChIKey is VGKKJZRBRUNJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2S/c16-14-3-1-13(2-4-14)15(10-17,11-18)7-5-12-6-8-19-9-12/h1-4,6,8-9,17-18H,5,7,10-11H2.
What are the key properties of 2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol?
2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol has a molecular weight of 296.82 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol is sourced from PubChem (CID 79450489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).