2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine

C17H25NS — CID 143703461

IUPAC2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine
SMILESC/C=C(\CCCC)SC1CC=CC2C=CC=CC2N1
InChIInChI=1S/C17H25NS/c1-3-5-11-15(4-2)19-17-13-8-10-14-9-6-7-12-16(14)18-17/h4,6-10,12,14,16-18H,3,5,11,13H2,1-2H3/b15-4+
InChIKeyGZVRRJFMJKHSET-SYZQJQIISA-N
MW275.46 g/mol
LogP4.80
Rot. Bonds5

About 2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine

2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine (PubChem CID 143703461) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is 2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine
PubChem CID143703461
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Name2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine
SMILESC/C=C(\CCCC)SC1CC=CC2C=CC=CC2N1
InChIInChI=1S/C17H25NS/c1-3-5-11-15(4-2)19-17-13-8-10-14-9-6-7-12-16(14)18-17/h4,6-10,12,14,16-18H,3,5,11,13H2,1-2H3/b15-4+
InChIKeyGZVRRJFMJKHSET-SYZQJQIISA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine?
The IUPAC name of 2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine (CID 143703461) is 2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine is C/C=C(\CCCC)SC1CC=CC2C=CC=CC2N1.
What is the InChIKey of 2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine?
The InChIKey is GZVRRJFMJKHSET-SYZQJQIISA-N. The full InChI is InChI=1S/C17H25NS/c1-3-5-11-15(4-2)19-17-13-8-10-14-9-6-7-12-16(14)18-17/h4,6-10,12,14,16-18H,3,5,11,13H2,1-2H3/b15-4+.
What are the key properties of 2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine?
2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine has a molecular weight of 275.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-2-en-3-yl]sulfanyl-2,3,5a,9a-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 143703461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).