5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine

C16H24S — CID 170669166

IUPAC5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine
SMILESCC(C)c1cccc2c1C(C(C)C)CCCS2
InChIInChI=1S/C16H24S/c1-11(2)13-7-5-9-15-16(13)14(12(3)4)8-6-10-17-15/h5,7,9,11-12,14H,6,8,10H2,1-4H3
InChIKeyQGKVOVWNEFLJBP-UHFFFAOYSA-N
MW248.44 g/mol
LogP5.44
Rot. Bonds2

About 5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine

5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine (PubChem CID 170669166) has the molecular formula C16H24S and a molecular weight of 248.44 g/mol. Its IUPAC name is 5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine.

Molecular Properties

Compound Name5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine
PubChem CID170669166
Molecular FormulaC16H24S
Molecular Weight248.44 g/mol
Exact Mass248.16
IUPAC Name5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine
SMILESCC(C)c1cccc2c1C(C(C)C)CCCS2
InChIInChI=1S/C16H24S/c1-11(2)13-7-5-9-15-16(13)14(12(3)4)8-6-10-17-15/h5,7,9,11-12,14H,6,8,10H2,1-4H3
InChIKeyQGKVOVWNEFLJBP-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine?
The IUPAC name of 5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine (CID 170669166) is 5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine.
What is the SMILES notation for 5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine?
The canonical SMILES for 5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine is CC(C)c1cccc2c1C(C(C)C)CCCS2.
What is the InChIKey of 5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine?
The InChIKey is QGKVOVWNEFLJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S/c1-11(2)13-7-5-9-15-16(13)14(12(3)4)8-6-10-17-15/h5,7,9,11-12,14H,6,8,10H2,1-4H3.
What are the key properties of 5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine?
5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine has a molecular weight of 248.44 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine is sourced from PubChem (CID 170669166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).