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

C14H20OS — CID 82887536

IUPAC7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCC(C)(C)c1ccc2c(c1)C(O)CCSC2
InChIInChI=1S/C14H20OS/c1-14(2,3)11-5-4-10-9-16-7-6-13(15)12(10)8-11/h4-5,8,13,15H,6-7,9H2,1-3H3
InChIKeyXXLLISZBDAAWKH-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.65
Rot. Bonds

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

7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82887536) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82887536
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCC(C)(C)c1ccc2c(c1)C(O)CCSC2
InChIInChI=1S/C14H20OS/c1-14(2,3)11-5-4-10-9-16-7-6-13(15)12(10)8-11/h4-5,8,13,15H,6-7,9H2,1-3H3
InChIKeyXXLLISZBDAAWKH-UHFFFAOYSA-N
XLogP3.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of 7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82887536) is 7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for 7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for 7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is CC(C)(C)c1ccc2c(c1)C(O)CCSC2.
What is the InChIKey of 7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is XXLLISZBDAAWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-14(2,3)11-5-4-10-9-16-7-6-13(15)12(10)8-11/h4-5,8,13,15H,6-7,9H2,1-3H3.
What are the key properties of 7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 236.38 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82887536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).