2,3,4,5-tetrahydro-1-benzothiepin-7-ol

C10H12OS — CID 19261834

IUPAC2,3,4,5-tetrahydro-1-benzothiepin-7-ol
SMILESOc1ccc2c(c1)CCCCS2
InChIInChI=1S/C10H12OS/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,7,11H,1-3,6H2
InChIKeyGPJAACTVXYGJNZ-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.82
Rot. Bonds

About 2,3,4,5-tetrahydro-1-benzothiepin-7-ol

2,3,4,5-tetrahydro-1-benzothiepin-7-ol (PubChem CID 19261834) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1-benzothiepin-7-ol.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1-benzothiepin-7-ol
PubChem CID19261834
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2,3,4,5-tetrahydro-1-benzothiepin-7-ol
SMILESOc1ccc2c(c1)CCCCS2
InChIInChI=1S/C10H12OS/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,7,11H,1-3,6H2
InChIKeyGPJAACTVXYGJNZ-UHFFFAOYSA-N
XLogP2.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1-benzothiepin-7-ol?
The IUPAC name of 2,3,4,5-tetrahydro-1-benzothiepin-7-ol (CID 19261834) is 2,3,4,5-tetrahydro-1-benzothiepin-7-ol.
What is the SMILES notation for 2,3,4,5-tetrahydro-1-benzothiepin-7-ol?
The canonical SMILES for 2,3,4,5-tetrahydro-1-benzothiepin-7-ol is Oc1ccc2c(c1)CCCCS2.
What is the InChIKey of 2,3,4,5-tetrahydro-1-benzothiepin-7-ol?
The InChIKey is GPJAACTVXYGJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,7,11H,1-3,6H2.
What are the key properties of 2,3,4,5-tetrahydro-1-benzothiepin-7-ol?
2,3,4,5-tetrahydro-1-benzothiepin-7-ol has a molecular weight of 180.27 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1-benzothiepin-7-ol is sourced from PubChem (CID 19261834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).