(4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine

C17H15ClF2OS — CID 147481387

IUPAC(4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine
SMILESC[C@@H]1CCOc2c(F)ccc(F)c2[C@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2OS/c1-10-8-9-21-16-14(20)7-6-13(19)15(16)17(10)22-12-4-2-11(18)3-5-12/h2-7,10,17H,8-9H2,1H3/t10-,17+/m1/s1
InChIKeyFDSGHAXTJRSUKU-QGHHPUGFSA-N
MW340.82 g/mol
LogP5.87
Rot. Bonds2

About (4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine

(4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine (PubChem CID 147481387) has the molecular formula C17H15ClF2OS and a molecular weight of 340.82 g/mol. Its IUPAC name is (4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine.

Molecular Properties

Compound Name(4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine
PubChem CID147481387
Molecular FormulaC17H15ClF2OS
Molecular Weight340.82 g/mol
Exact Mass340.05
IUPAC Name(4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine
SMILESC[C@@H]1CCOc2c(F)ccc(F)c2[C@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2OS/c1-10-8-9-21-16-14(20)7-6-13(19)15(16)17(10)22-12-4-2-11(18)3-5-12/h2-7,10,17H,8-9H2,1H3/t10-,17+/m1/s1
InChIKeyFDSGHAXTJRSUKU-QGHHPUGFSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.82
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine?
The IUPAC name of (4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine (CID 147481387) is (4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine.
What is the SMILES notation for (4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine?
The canonical SMILES for (4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine is C[C@@H]1CCOc2c(F)ccc(F)c2[C@H]1Sc1ccc(Cl)cc1.
What is the InChIKey of (4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine?
The InChIKey is FDSGHAXTJRSUKU-QGHHPUGFSA-N. The full InChI is InChI=1S/C17H15ClF2OS/c1-10-8-9-21-16-14(20)7-6-13(19)15(16)17(10)22-12-4-2-11(18)3-5-12/h2-7,10,17H,8-9H2,1H3/t10-,17+/m1/s1.
What are the key properties of (4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine?
(4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine has a molecular weight of 340.82 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(4-chlorophenyl)sulfanyl-6,9-difluoro-4-methyl-2,3,4,5-tetrahydro-1-benzoxepine is sourced from PubChem (CID 147481387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).