4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol

C17H22O2S — CID 65149267

IUPAC4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol
SMILESCCC1(C)CC(O)(Cc2csc3ccccc23)CCO1
InChIInChI=1S/C17H22O2S/c1-3-16(2)12-17(18,8-9-19-16)10-13-11-20-15-7-5-4-6-14(13)15/h4-7,11,18H,3,8-10,12H2,1-2H3
InChIKeyOAAACCLIRVBEGW-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.15
Rot. Bonds3

About 4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol

4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol (PubChem CID 65149267) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol
PubChem CID65149267
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol
SMILESCCC1(C)CC(O)(Cc2csc3ccccc23)CCO1
InChIInChI=1S/C17H22O2S/c1-3-16(2)12-17(18,8-9-19-16)10-13-11-20-15-7-5-4-6-14(13)15/h4-7,11,18H,3,8-10,12H2,1-2H3
InChIKeyOAAACCLIRVBEGW-UHFFFAOYSA-N
XLogP4.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chloro-4-methylphenyl)methyl]-2-ethyl-2-methyloxan-4-ol
CID 106866348
1-(1-benzothiophen-3-ylmethyl)-2,3-dimethylcyclohexan-1-ol
CID 65154330
1-[4-(1-benzothiophen-3-ylmethyl)oxan-4-yl]-N-methylmethanamine
CID 63736929
3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol
CID 79951470
[1-(1-benzothiophen-3-ylmethyl)cyclohexyl]methanamine
CID 63738318
1-(1-benzothiophen-3-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79834589
tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate
CID 103696007
N-(1-benzothiophen-3-ylmethyl)-3-methyloxolan-3-amine
CID 115768581
2-ethyl-2-methyl-4-prop-2-enyloxan-4-ol
CID 79734892
3-(1-benzothiophen-3-ylmethyl)-3-propylazetidine
CID 79451537
2-ethyl-2-methyl-4-(3-methylthiophen-2-yl)oxan-4-ol
CID 79991077
(1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde
CID 162403468

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol?
The IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol (CID 65149267) is 4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol is CCC1(C)CC(O)(Cc2csc3ccccc23)CCO1.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol?
The InChIKey is OAAACCLIRVBEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-3-16(2)12-17(18,8-9-19-16)10-13-11-20-15-7-5-4-6-14(13)15/h4-7,11,18H,3,8-10,12H2,1-2H3.
What are the key properties of 4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol?
4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol has a molecular weight of 290.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol is sourced from PubChem (CID 65149267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).