2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol

C12H16OS — CID 56976990

IUPAC2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol
SMILESOCCC1SCCCc2ccccc21
InChIInChI=1S/C12H16OS/c13-8-7-12-11-6-2-1-4-10(11)5-3-9-14-12/h1-2,4,6,12-13H,3,5,7-9H2
InChIKeyPAWNFZPAHQDWTF-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.79
Rot. Bonds2

About 2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol

2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol (PubChem CID 56976990) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol.

Molecular Properties

Compound Name2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol
PubChem CID56976990
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol
SMILESOCCC1SCCCc2ccccc21
InChIInChI=1S/C12H16OS/c13-8-7-12-11-6-2-1-4-10(11)5-3-9-14-12/h1-2,4,6,12-13H,3,5,7-9H2
InChIKeyPAWNFZPAHQDWTF-UHFFFAOYSA-N
XLogP2.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[2-hydroxyethyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol?
The IUPAC name of 2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol (CID 56976990) is 2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol.
What is the SMILES notation for 2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol?
The canonical SMILES for 2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol is OCCC1SCCCc2ccccc21.
What is the InChIKey of 2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol?
The InChIKey is PAWNFZPAHQDWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c13-8-7-12-11-6-2-1-4-10(11)5-3-9-14-12/h1-2,4,6,12-13H,3,5,7-9H2.
What are the key properties of 2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol?
2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol has a molecular weight of 208.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5-tetrahydro-2-benzothiepin-1-yl)ethanol is sourced from PubChem (CID 56976990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).