2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol

C16H20O2S — CID 79450592

IUPAC2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
SMILESCc1cccc(C(CO)(CO)CCc2ccsc2)c1
InChIInChI=1S/C16H20O2S/c1-13-3-2-4-15(9-13)16(11-17,12-18)7-5-14-6-8-19-10-14/h2-4,6,8-10,17-18H,5,7,11-12H2,1H3
InChIKeySOWQSFNKTOMWNH-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.91
Rot. Bonds6

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

2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol (PubChem CID 79450592) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
PubChem CID79450592
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
SMILESCc1cccc(C(CO)(CO)CCc2ccsc2)c1
InChIInChI=1S/C16H20O2S/c1-13-3-2-4-15(9-13)16(11-17,12-18)7-5-14-6-8-19-10-14/h2-4,6,8-10,17-18H,5,7,11-12H2,1H3
InChIKeySOWQSFNKTOMWNH-UHFFFAOYSA-N
XLogP2.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450489
2-(3-chlorophenyl)-2-(thiophen-3-ylmethyl)propane-1,3-diol
CID 79447253
2-ethyl-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450472
2,2-diamino-2-(3-methylphenyl)ethanol
CID 174833042
N-methyl-1-(3-methylphenyl)-5-thiophen-3-ylpentan-3-amine
CID 105147895
2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79450861
2-(aminomethyl)-2-(3-methylphenyl)hexan-1-ol
CID 106507318
1-(3-methylphenyl)-3-thiophen-3-ylpropan-2-ol
CID 62608058
(2R)-2-(3-methylphenyl)propane-1,2-diol
CID 56926487
1-(3-methylphenoxy)-5-thiophen-3-ylpentan-3-ol
CID 105097903
2-(aminomethyl)-3-(3,5-difluorophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507369
2-(3-methylphenyl)-4-thiophen-3-ylbutan-1-amine
CID 79417369

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol?
The IUPAC name of 2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol (CID 79450592) is 2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol.
What is the SMILES notation for 2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol?
The canonical SMILES for 2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol is Cc1cccc(C(CO)(CO)CCc2ccsc2)c1.
What is the InChIKey of 2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol?
The InChIKey is SOWQSFNKTOMWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-13-3-2-4-15(9-13)16(11-17,12-18)7-5-14-6-8-19-10-14/h2-4,6,8-10,17-18H,5,7,11-12H2,1H3.
What are the key properties of 2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol?
2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol has a molecular weight of 276.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol is sourced from PubChem (CID 79450592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).