1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

C17H18O2S2 — CID 115788238

IUPAC1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1cc2ccccc2s1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C17H18O2S2/c18-16(15-9-12-3-1-2-4-14(12)21-15)13-5-7-19-17(10-13)6-8-20-11-17/h1-4,9,13H,5-8,10-11H2
InChIKeyXZEFARKIBLQPJC-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.39
Rot. Bonds2

About 1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (PubChem CID 115788238) has the molecular formula C17H18O2S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
PubChem CID115788238
Molecular FormulaC17H18O2S2
Molecular Weight318.46 g/mol
Exact Mass318.07
IUPAC Name1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1cc2ccccc2s1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C17H18O2S2/c18-16(15-9-12-3-1-2-4-14(12)21-15)13-5-7-19-17(10-13)6-8-20-11-17/h1-4,9,13H,5-8,10-11H2
InChIKeyXZEFARKIBLQPJC-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzothiophen-2-yl(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783991
(5-ethylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788169
6-oxa-2-thiaspiro[4.5]decan-9-yl-(1-phenylcyclopropyl)methanone
CID 79908896
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone
CID 79912888
(3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788182
furan-3-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921246
(2-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79920949
6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone
CID 102923198
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
(2,4-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79922329
2-amino-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylpropan-1-one
CID 116564038
(2,6-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788319

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of 1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (CID 115788238) is 1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for 1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for 1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is O=C(c1cc2ccccc2s1)C1CCOC2(CCSC2)C1.
What is the InChIKey of 1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The InChIKey is XZEFARKIBLQPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S2/c18-16(15-9-12-3-1-2-4-14(12)21-15)13-5-7-19-17(10-13)6-8-20-11-17/h1-4,9,13H,5-8,10-11H2.
What are the key properties of 1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone has a molecular weight of 318.46 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 115788238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).