1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol

C15H22O2S — CID 103028306

IUPAC1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol
SMILESCOC(C)(C)CCC(O)C1CSc2ccccc21
InChIInChI=1S/C15H22O2S/c1-15(2,17-3)9-8-13(16)12-10-18-14-7-5-4-6-11(12)14/h4-7,12-13,16H,8-10H2,1-3H3
InChIKeyQMRFZAOORVKSAV-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.44
Rot. Bonds5

About 1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol

1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol (PubChem CID 103028306) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol
PubChem CID103028306
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol
SMILESCOC(C)(C)CCC(O)C1CSc2ccccc21
InChIInChI=1S/C15H22O2S/c1-15(2,17-3)9-8-13(16)12-10-18-14-7-5-4-6-11(12)14/h4-7,12-13,16H,8-10H2,1-3H3
InChIKeyQMRFZAOORVKSAV-UHFFFAOYSA-N
XLogP3.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol (CID 103028306) is 1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol is COC(C)(C)CCC(O)C1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol?
The InChIKey is QMRFZAOORVKSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-15(2,17-3)9-8-13(16)12-10-18-14-7-5-4-6-11(12)14/h4-7,12-13,16H,8-10H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol?
1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol has a molecular weight of 266.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methoxy-4-methylpentan-1-ol is sourced from PubChem (CID 103028306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).