1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol

C16H20O2S — CID 19002823

IUPAC1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol
SMILESCOc1ccc2cc(C3(O)CCCCCC3)sc2c1
InChIInChI=1S/C16H20O2S/c1-18-13-7-6-12-10-15(19-14(12)11-13)16(17)8-4-2-3-5-9-16/h6-7,10-11,17H,2-5,8-9H2,1H3
InChIKeyYRYUPKUFJFAIDF-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.45
Rot. Bonds2

About 1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol

1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol (PubChem CID 19002823) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol.

Molecular Properties

Compound Name1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol
PubChem CID19002823
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol
SMILESCOc1ccc2cc(C3(O)CCCCCC3)sc2c1
InChIInChI=1S/C16H20O2S/c1-18-13-7-6-12-10-15(19-14(12)11-13)16(17)8-4-2-3-5-9-16/h6-7,10-11,17H,2-5,8-9H2,1H3
InChIKeyYRYUPKUFJFAIDF-UHFFFAOYSA-N
XLogP4.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol?
The IUPAC name of 1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol (CID 19002823) is 1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol.
What is the SMILES notation for 1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol?
The canonical SMILES for 1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol is COc1ccc2cc(C3(O)CCCCCC3)sc2c1.
What is the InChIKey of 1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol?
The InChIKey is YRYUPKUFJFAIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-18-13-7-6-12-10-15(19-14(12)11-13)16(17)8-4-2-3-5-9-16/h6-7,10-11,17H,2-5,8-9H2,1H3.
What are the key properties of 1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol?
1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol has a molecular weight of 276.40 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol is sourced from PubChem (CID 19002823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).