(11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

C17H16F2S — CID 155174987

IUPAC(11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)[C@H]1c2ccc(F)cc2CSc2cc(F)ccc21
InChIInChI=1S/C17H16F2S/c1-10(2)17-14-5-3-12(18)7-11(14)9-20-16-8-13(19)4-6-15(16)17/h3-8,10,17H,9H2,1-2H3/t17-/m0/s1
InChIKeyWXOJYBUSJGLKBB-KRWDZBQOSA-N
MW290.38 g/mol
LogP5.36
Rot. Bonds1

About (11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

(11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 155174987) has the molecular formula C17H16F2S and a molecular weight of 290.38 g/mol. Its IUPAC name is (11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name(11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID155174987
Molecular FormulaC17H16F2S
Molecular Weight290.38 g/mol
Exact Mass290.09
IUPAC Name(11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)[C@H]1c2ccc(F)cc2CSc2cc(F)ccc21
InChIInChI=1S/C17H16F2S/c1-10(2)17-14-5-3-12(18)7-11(14)9-20-16-8-13(19)4-6-15(16)17/h3-8,10,17H,9H2,1-2H3/t17-/m0/s1
InChIKeyWXOJYBUSJGLKBB-KRWDZBQOSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.38
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of (11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (CID 155174987) is (11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for (11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for (11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is CC(C)[C@H]1c2ccc(F)cc2CSc2cc(F)ccc21.
What is the InChIKey of (11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is WXOJYBUSJGLKBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16F2S/c1-10(2)17-14-5-3-12(18)7-11(14)9-20-16-8-13(19)4-6-15(16)17/h3-8,10,17H,9H2,1-2H3/t17-/m0/s1.
What are the key properties of (11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
(11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 290.38 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-3,8-difluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 155174987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).