(5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C13H18OS — CID 82888550

IUPAC(5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCc1cc(C)c2c(c1)CSC(C)C[C@H]2O
InChIInChI=1S/C13H18OS/c1-8-4-9(2)13-11(5-8)7-15-10(3)6-12(13)14/h4-5,10,12,14H,6-7H2,1-3H3/t10?,12-/m1/s1
InChIKeyZQNDRHJHTXBOEH-TVKKRMFBSA-N
MW222.35 g/mol
LogP3.36
Rot. Bonds

About (5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

(5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82888550) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name(5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82888550
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCc1cc(C)c2c(c1)CSC(C)C[C@H]2O
InChIInChI=1S/C13H18OS/c1-8-4-9(2)13-11(5-8)7-15-10(3)6-12(13)14/h4-5,10,12,14H,6-7H2,1-3H3/t10?,12-/m1/s1
InChIKeyZQNDRHJHTXBOEH-TVKKRMFBSA-N
XLogP3.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of (5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82888550) is (5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for (5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for (5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is Cc1cc(C)c2c(c1)CSC(C)C[C@H]2O.
What is the InChIKey of (5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is ZQNDRHJHTXBOEH-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H18OS/c1-8-4-9(2)13-11(5-8)7-15-10(3)6-12(13)14/h4-5,10,12,14H,6-7H2,1-3H3/t10?,12-/m1/s1.
What are the key properties of (5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
(5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 222.35 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,6,8-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82888550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).