2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one

C16H20OS — CID 79220650

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1CC1CSc2ccccc21
InChIInChI=1S/C16H20OS/c17-15-8-3-1-2-6-12(15)10-13-11-18-16-9-5-4-7-14(13)16/h4-5,7,9,12-13H,1-3,6,8,10-11H2
InChIKeyFITZSJXVPQNFFB-UHFFFAOYSA-N
MW260.40 g/mol
LogP4.42
Rot. Bonds2

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one (PubChem CID 79220650) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one
PubChem CID79220650
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1CC1CSc2ccccc21
InChIInChI=1S/C16H20OS/c17-15-8-3-1-2-6-12(15)10-13-11-18-16-9-5-4-7-14(13)16/h4-5,7,9,12-13H,1-3,6,8,10-11H2
InChIKeyFITZSJXVPQNFFB-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one (CID 79220650) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one is O=C1CCCCCC1CC1CSc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one?
The InChIKey is FITZSJXVPQNFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS/c17-15-8-3-1-2-6-12(15)10-13-11-18-16-9-5-4-7-14(13)16/h4-5,7,9,12-13H,1-3,6,8,10-11H2.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one?
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one has a molecular weight of 260.40 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one is sourced from PubChem (CID 79220650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).