3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine

C14H9Cl2FS — CID 12517608

IUPAC3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1cc(Cl)cc2c1Sc1ccccc1CC2Cl
InChIInChI=1S/C14H9Cl2FS/c15-9-6-10-11(16)5-8-3-1-2-4-13(8)18-14(10)12(17)7-9/h1-4,6-7,11H,5H2
InChIKeyRELAOGPEXFONAK-UHFFFAOYSA-N
MW299.20 g/mol
LogP5.47
Rot. Bonds

About 3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine

3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 12517608) has the molecular formula C14H9Cl2FS and a molecular weight of 299.20 g/mol. Its IUPAC name is 3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID12517608
Molecular FormulaC14H9Cl2FS
Molecular Weight299.20 g/mol
Exact Mass297.98
IUPAC Name3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1cc(Cl)cc2c1Sc1ccccc1CC2Cl
InChIInChI=1S/C14H9Cl2FS/c15-9-6-10-11(16)5-8-3-1-2-4-13(8)18-14(10)12(17)7-9/h1-4,6-7,11H,5H2
InChIKeyRELAOGPEXFONAK-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.20
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Chlorothioxanthene
CID 244109
3-Chlorobenzo[b][1]benzothiepine
CID 826352
1-Chloro-4-(2-methylphenyl)sulfanylbenzene
CID 11770414
(4-Chlorophenyl)(4-fluorobenzyl)sulfane
CID 4108975
1-Chloro-4-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfanylbenzene
CID 73427426
4-Chloro-1-(4-chlorophenyl)sulfanyl-2-(difluoromethyl)benzene
CID 176437960
1-Chloro-4-(2-fluoro-2-phenylethyl)sulfanylbenzene
CID 177851437
1-Chloro-4-[2-fluoro-2-(4-fluorophenyl)ethyl]sulfanylbenzene
CID 177851443
10-Chloro-10, 11-dihydrodibenz[b,f]thiepin
CID 12957323
4-Chloro-1-(4-chloro-2-methylphenyl)sulfinyl-2-methylbenzene
CID 14816291
1-Chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene
CID 58996866
(2-Chloro-6-fluorobenzyl)(4-chlorophenyl)sulfane
CID 588748

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (CID 12517608) is 3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is Fc1cc(Cl)cc2c1Sc1ccccc1CC2Cl.
What is the InChIKey of 3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is RELAOGPEXFONAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FS/c15-9-6-10-11(16)5-8-3-1-2-4-13(8)18-14(10)12(17)7-9/h1-4,6-7,11H,5H2.
What are the key properties of 3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 299.20 g/mol, XLogP of 5.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 12517608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).