(5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane

C11H22FNS — CID 124881276

IUPAC(5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane
SMILESC[C@H]1CCSCCN1CCCCCF
InChIInChI=1S/C11H22FNS/c1-11-5-9-14-10-8-13(11)7-4-2-3-6-12/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyYOPNPUBWIPXRHN-NSHDSACASA-N
MW219.37 g/mol
LogP2.95
Rot. Bonds5

About (5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane

(5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane (PubChem CID 124881276) has the molecular formula C11H22FNS and a molecular weight of 219.37 g/mol. Its IUPAC name is (5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name(5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane
PubChem CID124881276
Molecular FormulaC11H22FNS
Molecular Weight219.37 g/mol
Exact Mass219.15
IUPAC Name(5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane
SMILESC[C@H]1CCSCCN1CCCCCF
InChIInChI=1S/C11H22FNS/c1-11-5-9-14-10-8-13(11)7-4-2-3-6-12/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyYOPNPUBWIPXRHN-NSHDSACASA-N
XLogP2.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Butyl-1,4-thiazepane
CID 13086750
4-(5-Fluoropentyl)-5-methyl-1,4-thiazepane
CID 121538506
(5R)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane
CID 124881275
4-(3-Fluoropropyl)-7,7-dimethyl-1,4-thiazepane
CID 128148676
4-(2-Fluorobutyl)-6-methyl-1,4-thiazepane
CID 128246379
4-(2-Fluorobutyl)-5-methyl-1,4-thiazepane
CID 128356094
4-(3-Fluorobutyl)-7-methyl-1,4-thiazepane
CID 128362612
4-(3-Fluoropropyl)-1,4-thiazepane
CID 130683231
4-(2-Fluoroethyl)-7,7-dimethyl-1,4-thiazepane
CID 130739897
4-[(1-Fluorocyclopropyl)methyl]-5-methyl-1,4-thiazepane
CID 130747099
3-Fluoro-1-(2-methylsulfanylethyl)azepane
CID 130891345
4-(2,2-Difluoroethyl)-5-methyl-1,4-thiazepane
CID 131067242

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane?
The IUPAC name of (5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane (CID 124881276) is (5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane.
What is the SMILES notation for (5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane?
The canonical SMILES for (5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane is C[C@H]1CCSCCN1CCCCCF.
What is the InChIKey of (5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane?
The InChIKey is YOPNPUBWIPXRHN-NSHDSACASA-N. The full InChI is InChI=1S/C11H22FNS/c1-11-5-9-14-10-8-13(11)7-4-2-3-6-12/h11H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of (5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane?
(5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane has a molecular weight of 219.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane is sourced from PubChem (CID 124881276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).