7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine

C15H12ClFS — CID 70820513

IUPAC7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC1c2cc(F)ccc2SCc2c(Cl)cccc21
InChIInChI=1S/C15H12ClFS/c1-9-11-3-2-4-14(16)13(11)8-18-15-6-5-10(17)7-12(9)15/h2-7,9H,8H2,1H3
InChIKeyXCAUATODKBBTHC-UHFFFAOYSA-N
MW278.78 g/mol
LogP5.24
Rot. Bonds

About 7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine

7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 70820513) has the molecular formula C15H12ClFS and a molecular weight of 278.78 g/mol. Its IUPAC name is 7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID70820513
Molecular FormulaC15H12ClFS
Molecular Weight278.78 g/mol
Exact Mass278.03
IUPAC Name7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC1c2cc(F)ccc2SCc2c(Cl)cccc21
InChIInChI=1S/C15H12ClFS/c1-9-11-3-2-4-14(16)13(11)8-18-15-6-5-10(17)7-12(9)15/h2-7,9H,8H2,1H3
InChIKeyXCAUATODKBBTHC-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.78
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine (CID 70820513) is 7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine is CC1c2cc(F)ccc2SCc2c(Cl)cccc21.
What is the InChIKey of 7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is XCAUATODKBBTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFS/c1-9-11-3-2-4-14(16)13(11)8-18-15-6-5-10(17)7-12(9)15/h2-7,9H,8H2,1H3.
What are the key properties of 7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 278.78 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 70820513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).