5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine

C17H16ClFS — CID 13050678

IUPAC5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCC(C)c1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2
InChIInChI=1S/C17H16ClFS/c1-10(2)11-4-6-16-14(7-11)15(18)8-12-3-5-13(19)9-17(12)20-16/h3-7,9-10,15H,8H2,1-2H3
InChIKeyVJQVVDXSEORILH-UHFFFAOYSA-N
MW306.83 g/mol
LogP5.94
Rot. Bonds1

About 5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine

5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 13050678) has the molecular formula C17H16ClFS and a molecular weight of 306.83 g/mol. Its IUPAC name is 5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID13050678
Molecular FormulaC17H16ClFS
Molecular Weight306.83 g/mol
Exact Mass306.06
IUPAC Name5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCC(C)c1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2
InChIInChI=1S/C17H16ClFS/c1-10(2)11-4-6-16-14(7-11)15(18)8-12-3-5-13(19)9-17(12)20-16/h3-7,9-10,15H,8H2,1-2H3
InChIKeyVJQVVDXSEORILH-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.83
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine (CID 13050678) is 5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine is CC(C)c1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2.
What is the InChIKey of 5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is VJQVVDXSEORILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFS/c1-10(2)11-4-6-16-14(7-11)15(18)8-12-3-5-13(19)9-17(12)20-16/h3-7,9-10,15H,8H2,1-2H3.
What are the key properties of 5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine?
5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 306.83 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 13050678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).