3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine

C14H21NS — CID 103314461

IUPAC3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCCCCSC1CCc2ccccc2NC1
InChIInChI=1S/C14H21NS/c1-2-3-10-16-13-9-8-12-6-4-5-7-14(12)15-11-13/h4-7,13,15H,2-3,8-11H2,1H3
InChIKeyXPTJEJPAYZGZDD-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.95
Rot. Bonds4

About 3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine

3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314461) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314461
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCCCCSC1CCc2ccccc2NC1
InChIInChI=1S/C14H21NS/c1-2-3-10-16-13-9-8-12-6-4-5-7-14(12)15-11-13/h4-7,13,15H,2-3,8-11H2,1H3
InChIKeyXPTJEJPAYZGZDD-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314461) is 3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine is CCCCSC1CCc2ccccc2NC1.
What is the InChIKey of 3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is XPTJEJPAYZGZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-2-3-10-16-13-9-8-12-6-4-5-7-14(12)15-11-13/h4-7,13,15H,2-3,8-11H2,1H3.
What are the key properties of 3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 235.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).