3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine

C15H13FS — CID 70370215

IUPAC3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC1c2ccccc2CSc2cc(F)ccc21
InChIInChI=1S/C15H13FS/c1-10-13-5-3-2-4-11(13)9-17-15-8-12(16)6-7-14(10)15/h2-8,10H,9H2,1H3
InChIKeyQCWDYEZOHSSWSD-UHFFFAOYSA-N
MW244.33 g/mol
LogP4.58
Rot. Bonds

About 3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine

3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 70370215) has the molecular formula C15H13FS and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID70370215
Molecular FormulaC15H13FS
Molecular Weight244.33 g/mol
Exact Mass244.07
IUPAC Name3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC1c2ccccc2CSc2cc(F)ccc21
InChIInChI=1S/C15H13FS/c1-10-13-5-3-2-4-11(13)9-17-15-8-12(16)6-7-14(10)15/h2-8,10H,9H2,1H3
InChIKeyQCWDYEZOHSSWSD-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,9-difluorodibenzo[b,e]thiepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine
CID 826543
Dibenzo(b,e)thiepin, 6,11-dihydro-
CID 136947
4-Fluorobenzyl phenyl sulfide
CID 2737284
9-Fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
CID 69188417
(4'-Fluorobiphenyl-4-yl)(methyl)sulfane
CID 16086871
(4'-Fluorobiphenyl-3-yl)(methyl)sulfane
CID 44392656
2-(Trifluoromethylthio)biphenyl
CID 10923065
1-Fluoro-4-[(phenylmethyl)thio]benzene
CID 12261863
6H-Dibenzo[b,d]thiopyran
CID 308189
2,3,4,5-Tetrahydro-1-benzothiepine
CID 596328
Dibenzo(c,e)thiepinium, 5,7-dihydro-6-methyl-, iodide
CID 60344
4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide
CID 3087755

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine (CID 70370215) is 3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine is CC1c2ccccc2CSc2cc(F)ccc21.
What is the InChIKey of 3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is QCWDYEZOHSSWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FS/c1-10-13-5-3-2-4-11(13)9-17-15-8-12(16)6-7-14(10)15/h2-8,10H,9H2,1H3.
What are the key properties of 3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 244.33 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 70370215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).