7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide

C16H13ClF2O2S — CID 71088455

IUPAC7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
SMILESO=S1(=O)CCCC(c2cc(F)ccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF2O2S/c17-10-3-6-16-14(8-10)12(2-1-7-22(16,20)21)13-9-11(18)4-5-15(13)19/h3-6,8-9,12H,1-2,7H2
InChIKeyTYMQNJPMXYIVHO-UHFFFAOYSA-N
MW342.79 g/mol
LogP4.32
Rot. Bonds1

About 7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide

7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide (PubChem CID 71088455) has the molecular formula C16H13ClF2O2S and a molecular weight of 342.79 g/mol. Its IUPAC name is 7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide.

Molecular Properties

Compound Name7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
PubChem CID71088455
Molecular FormulaC16H13ClF2O2S
Molecular Weight342.79 g/mol
Exact Mass342.03
IUPAC Name7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
SMILESO=S1(=O)CCCC(c2cc(F)ccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF2O2S/c17-10-3-6-16-14(8-10)12(2-1-7-22(16,20)21)13-9-11(18)4-5-15(13)19/h3-6,8-9,12H,1-2,7H2
InChIKeyTYMQNJPMXYIVHO-UHFFFAOYSA-N
XLogP4.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The IUPAC name of 7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide (CID 71088455) is 7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide.
What is the SMILES notation for 7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The canonical SMILES for 7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide is O=S1(=O)CCCC(c2cc(F)ccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The InChIKey is TYMQNJPMXYIVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2O2S/c17-10-3-6-16-14(8-10)12(2-1-7-22(16,20)21)13-9-11(18)4-5-15(13)19/h3-6,8-9,12H,1-2,7H2.
What are the key properties of 7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide has a molecular weight of 342.79 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2,5-difluorophenyl)-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide is sourced from PubChem (CID 71088455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).