1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one

C14H15ClF3NOS — CID 99878656

IUPAC1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C14H15ClF3NOS/c15-11-4-2-1-3-10(11)12-5-6-19(7-8-21-12)13(20)9-14(16,17)18/h1-4,12H,5-9H2/t12-/m0/s1
InChIKeyIEQMMDASJJDSTR-LBPRGKRZSA-N
MW337.79 g/mol
LogP4.30
Rot. Bonds2

About 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one

1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 99878656) has the molecular formula C14H15ClF3NOS and a molecular weight of 337.79 g/mol. Its IUPAC name is 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one
PubChem CID99878656
Molecular FormulaC14H15ClF3NOS
Molecular Weight337.79 g/mol
Exact Mass337.05
IUPAC Name1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C14H15ClF3NOS/c15-11-4-2-1-3-10(11)12-5-6-19(7-8-21-12)13(20)9-14(16,17)18/h1-4,12H,5-9H2/t12-/m0/s1
InChIKeyIEQMMDASJJDSTR-LBPRGKRZSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one (CID 99878656) is 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCS[C@H](c2ccccc2Cl)CC1.
What is the InChIKey of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is IEQMMDASJJDSTR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15ClF3NOS/c15-11-4-2-1-3-10(11)12-5-6-19(7-8-21-12)13(20)9-14(16,17)18/h1-4,12H,5-9H2/t12-/m0/s1.
What are the key properties of 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one?
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 337.79 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 99878656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).