4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione

C16H24ClNOSSi — CID 150442354

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESCC(C)(C)[Si](C)(C)OC1CC(=S)Nc2ccc(Cl)cc2C1
InChIInChI=1S/C16H24ClNOSSi/c1-16(2,3)21(4,5)19-13-9-11-8-12(17)6-7-14(11)18-15(20)10-13/h6-8,13H,9-10H2,1-5H3,(H,18,20)
InChIKeyHMARJCDNPAINMZ-UHFFFAOYSA-N
MW341.98 g/mol
LogP5.42
Rot. Bonds2

About 4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione

4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione (PubChem CID 150442354) has the molecular formula C16H24ClNOSSi and a molecular weight of 341.98 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione
PubChem CID150442354
Molecular FormulaC16H24ClNOSSi
Molecular Weight341.98 g/mol
Exact Mass341.10
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESCC(C)(C)[Si](C)(C)OC1CC(=S)Nc2ccc(Cl)cc2C1
InChIInChI=1S/C16H24ClNOSSi/c1-16(2,3)21(4,5)19-13-9-11-8-12(17)6-7-14(11)18-15(20)10-13/h6-8,13H,9-10H2,1-5H3,(H,18,20)
InChIKeyHMARJCDNPAINMZ-UHFFFAOYSA-N
XLogP5.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.98
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione (CID 150442354) is 4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione is CC(C)(C)[Si](C)(C)OC1CC(=S)Nc2ccc(Cl)cc2C1.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The InChIKey is HMARJCDNPAINMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOSSi/c1-16(2,3)21(4,5)19-13-9-11-8-12(17)6-7-14(11)18-15(20)10-13/h6-8,13H,9-10H2,1-5H3,(H,18,20).
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione has a molecular weight of 341.98 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione is sourced from PubChem (CID 150442354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).