(7S)-7-(2,5-difluorophenyl)-1,4-thiazepane

C11H13F2NS — CID 124680748

IUPAC(7S)-7-(2,5-difluorophenyl)-1,4-thiazepane
SMILESFc1ccc(F)c([C@@H]2CCNCCS2)c1
InChIInChI=1S/C11H13F2NS/c12-8-1-2-10(13)9(7-8)11-3-4-14-5-6-15-11/h1-2,7,11,14H,3-6H2/t11-/m0/s1
InChIKeyZBFUUKXYILRKAN-NSHDSACASA-N
MW229.29 g/mol
LogP2.73
Rot. Bonds1

About (7S)-7-(2,5-difluorophenyl)-1,4-thiazepane

(7S)-7-(2,5-difluorophenyl)-1,4-thiazepane (PubChem CID 124680748) has the molecular formula C11H13F2NS and a molecular weight of 229.29 g/mol. Its IUPAC name is (7S)-7-(2,5-difluorophenyl)-1,4-thiazepane.

Molecular Properties

Compound Name(7S)-7-(2,5-difluorophenyl)-1,4-thiazepane
PubChem CID124680748
Molecular FormulaC11H13F2NS
Molecular Weight229.29 g/mol
Exact Mass229.07
IUPAC Name(7S)-7-(2,5-difluorophenyl)-1,4-thiazepane
SMILESFc1ccc(F)c([C@@H]2CCNCCS2)c1
InChIInChI=1S/C11H13F2NS/c12-8-1-2-10(13)9(7-8)11-3-4-14-5-6-15-11/h1-2,7,11,14H,3-6H2/t11-/m0/s1
InChIKeyZBFUUKXYILRKAN-NSHDSACASA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one
CID 124680747
(2R)-2-(2,5-difluorophenyl)-1,3-thiazolidine
CID 129367470
4-(2-bromo-5-fluorophenyl)piperidine
CID 84709377
(2S)-2-(2,5-difluorophenyl)azetidine
CID 55278103
2-(5-fluoro-2-methoxyphenyl)thiomorpholine
CID 82081138
7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane
CID 90631938
(7S)-7-(3-chlorophenyl)-1,4-thiazepane
CID 97102826
(2S)-2-(2,5-difluorophenyl)pyrrolidine
CID 7176288
7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane
CID 90631992
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90631559
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
CID 90631757
7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90631954

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,5-difluorophenyl)-1,4-thiazepane?
The IUPAC name of (7S)-7-(2,5-difluorophenyl)-1,4-thiazepane (CID 124680748) is (7S)-7-(2,5-difluorophenyl)-1,4-thiazepane.
What is the SMILES notation for (7S)-7-(2,5-difluorophenyl)-1,4-thiazepane?
The canonical SMILES for (7S)-7-(2,5-difluorophenyl)-1,4-thiazepane is Fc1ccc(F)c([C@@H]2CCNCCS2)c1.
What is the InChIKey of (7S)-7-(2,5-difluorophenyl)-1,4-thiazepane?
The InChIKey is ZBFUUKXYILRKAN-NSHDSACASA-N. The full InChI is InChI=1S/C11H13F2NS/c12-8-1-2-10(13)9(7-8)11-3-4-14-5-6-15-11/h1-2,7,11,14H,3-6H2/t11-/m0/s1.
What are the key properties of (7S)-7-(2,5-difluorophenyl)-1,4-thiazepane?
(7S)-7-(2,5-difluorophenyl)-1,4-thiazepane has a molecular weight of 229.29 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,5-difluorophenyl)-1,4-thiazepane is sourced from PubChem (CID 124680748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).