12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine

C18H17IS — CID 138481869

IUPAC12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine
SMILESIC1c2ccccc2CSc2cc3c(cc21)CCCC3
InChIInChI=1S/C18H17IS/c19-18-15-8-4-3-7-14(15)11-20-17-10-13-6-2-1-5-12(13)9-16(17)18/h3-4,7-10,18H,1-2,5-6,11H2
InChIKeyAWZQIVZERPTRFU-UHFFFAOYSA-N
MW392.31 g/mol
LogP5.70
Rot. Bonds

About 12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine

12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine (PubChem CID 138481869) has the molecular formula C18H17IS and a molecular weight of 392.31 g/mol. Its IUPAC name is 12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine.

Molecular Properties

Compound Name12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine
PubChem CID138481869
Molecular FormulaC18H17IS
Molecular Weight392.31 g/mol
Exact Mass392.01
IUPAC Name12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine
SMILESIC1c2ccccc2CSc2cc3c(cc21)CCCC3
InChIInChI=1S/C18H17IS/c19-18-15-8-4-3-7-14(15)11-20-17-10-13-6-2-1-5-12(13)9-16(17)18/h3-4,7-10,18H,1-2,5-6,11H2
InChIKeyAWZQIVZERPTRFU-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.31
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine?
The IUPAC name of 12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine (CID 138481869) is 12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine.
What is the SMILES notation for 12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine?
The canonical SMILES for 12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine is IC1c2ccccc2CSc2cc3c(cc21)CCCC3.
What is the InChIKey of 12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine?
The InChIKey is AWZQIVZERPTRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IS/c19-18-15-8-4-3-7-14(15)11-20-17-10-13-6-2-1-5-12(13)9-16(17)18/h3-4,7-10,18H,1-2,5-6,11H2.
What are the key properties of 12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine?
12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine has a molecular weight of 392.31 g/mol, XLogP of 5.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine is sourced from PubChem (CID 138481869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).