(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol

C22H28OS — CID 20728323

IUPAC(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CSc2ccccc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C22H28OS/c1-3-5-15-22(4-2)16-24-19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h6-14,20-21,23H,3-5,15-16H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyVQRPUTKDKGKBNK-YPAWHYETSA-N
MW340.53 g/mol
LogP5.87
Rot. Bonds5

About (3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol

(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol (PubChem CID 20728323) has the molecular formula C22H28OS and a molecular weight of 340.53 g/mol. Its IUPAC name is (3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
PubChem CID20728323
Molecular FormulaC22H28OS
Molecular Weight340.53 g/mol
Exact Mass340.19
IUPAC Name(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CSc2ccccc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C22H28OS/c1-3-5-15-22(4-2)16-24-19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h6-14,20-21,23H,3-5,15-16H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyVQRPUTKDKGKBNK-YPAWHYETSA-N
XLogP5.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol (CID 20728323) is (3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol.
What is the SMILES notation for (3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The canonical SMILES for (3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol is CCCC[C@]1(CC)CSc2ccccc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The InChIKey is VQRPUTKDKGKBNK-YPAWHYETSA-N. The full InChI is InChI=1S/C22H28OS/c1-3-5-15-22(4-2)16-24-19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h6-14,20-21,23H,3-5,15-16H2,1-2H3/t20-,21-,22-/m1/s1.
What are the key properties of (3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol has a molecular weight of 340.53 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol is sourced from PubChem (CID 20728323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).