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

C15H22O2S — CID 79450376

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)CC1Cc2ccccc2S1
InChIInChI=1S/C15H22O2S/c1-11(2)15(9-16,10-17)8-13-7-12-5-3-4-6-14(12)18-13/h3-6,11,13,16-17H,7-10H2,1-2H3
InChIKeySIJZNLPQRXPKSF-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.72
Rot. Bonds5

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

2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol (PubChem CID 79450376) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol
PubChem CID79450376
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)CC1Cc2ccccc2S1
InChIInChI=1S/C15H22O2S/c1-11(2)15(9-16,10-17)8-13-7-12-5-3-4-6-14(12)18-13/h3-6,11,13,16-17H,7-10H2,1-2H3
InChIKeySIJZNLPQRXPKSF-UHFFFAOYSA-N
XLogP2.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2,3-dimethylbutan-1-amine
CID 83159637
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 83160570
2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
CID 79404000
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756
2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene
CID 79224397
2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 107754265
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
CID 83188006
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900228
2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
CID 79223103
2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
CID 79224341

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol (CID 79450376) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol is CC(C)C(CO)(CO)CC1Cc2ccccc2S1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol?
The InChIKey is SIJZNLPQRXPKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-11(2)15(9-16,10-17)8-13-7-12-5-3-4-6-14(12)18-13/h3-6,11,13,16-17H,7-10H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol?
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol has a molecular weight of 266.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 79450376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).