2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol

C15H20O2S — CID 79449938

IUPAC2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)Cc1csc2ccccc12
InChIInChI=1S/C15H20O2S/c1-11(2)15(9-16,10-17)7-12-8-18-14-6-4-3-5-13(12)14/h3-6,8,11,16-17H,7,9-10H2,1-2H3
InChIKeyJAQTYEJIQBIEIF-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.07
Rot. Bonds5

About 2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol

2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol (PubChem CID 79449938) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol
PubChem CID79449938
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)Cc1csc2ccccc12
InChIInChI=1S/C15H20O2S/c1-11(2)15(9-16,10-17)7-12-8-18-14-6-4-3-5-13(12)14/h3-6,8,11,16-17H,7,9-10H2,1-2H3
InChIKeyJAQTYEJIQBIEIF-UHFFFAOYSA-N
XLogP3.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-3-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 106506221
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204
3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene
CID 79452695
3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
CID 66048185
3-(propan-2-yloxymethyl)-1-benzothiophene
CID 117170953
1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol
CID 65146896
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
5-(1-benzothiophen-3-yl)pentan-2-ol
CID 64516739
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
3-(1-benzothiophen-3-yl)-2,2-dimethyl-1-phenylpropan-1-amine
CID 91011346

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol (CID 79449938) is 2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol is CC(C)C(CO)(CO)Cc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol?
The InChIKey is JAQTYEJIQBIEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11(2)15(9-16,10-17)7-12-8-18-14-6-4-3-5-13(12)14/h3-6,8,11,16-17H,7,9-10H2,1-2H3.
What are the key properties of 2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol?
2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol has a molecular weight of 264.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 79449938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).