4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane

C8H15F2NS — CID 131067242

IUPAC4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1CC(F)F
InChIInChI=1S/C8H15F2NS/c1-7-2-4-12-5-3-11(7)6-8(9)10/h7-8H,2-6H2,1H3
InChIKeyZVMKRXLADZNMSM-UHFFFAOYSA-N
MW195.28 g/mol
LogP2.08
Rot. Bonds2

About 4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane

4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane (PubChem CID 131067242) has the molecular formula C8H15F2NS and a molecular weight of 195.28 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane
PubChem CID131067242
Molecular FormulaC8H15F2NS
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1CC(F)F
InChIInChI=1S/C8H15F2NS/c1-7-2-4-12-5-3-11(7)6-8(9)10/h7-8H,2-6H2,1H3
InChIKeyZVMKRXLADZNMSM-UHFFFAOYSA-N
XLogP2.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-Fluoropentyl)-5-methyl-1,4-thiazepane
CID 121538506
(5R)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane
CID 124881275
(5S)-4-(5-fluoropentyl)-5-methyl-1,4-thiazepane
CID 124881276
2,2-Difluoro-3-(5-methyl-1,4-thiazepan-4-yl)propan-1-amine
CID 127008203
3-Methyl-4-(3,3,3-trifluoropropyl)thiomorpholine
CID 127349536
4-(2-Fluorobutyl)-5-methyl-1,4-thiazepane
CID 128356094
4-(3-Fluorobutyl)-7-methyl-1,4-thiazepane
CID 128362612
4-(2-Fluoroethyl)-5-methyl-1,4-thiazepane
CID 131155219
2,2-Difluoro-3-(3-methyl-1,4-thiazepan-4-yl)propan-1-amine
CID 165837133
4-Propan-2-yl-1,4-thiazepane
CID 59542616
3,4-Dimethyl-1,4-thiazepane
CID 59751949
2,3,4-Trimethyl-1,4-thiazepane
CID 68315601

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane?
The IUPAC name of 4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane (CID 131067242) is 4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane.
What is the SMILES notation for 4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane?
The canonical SMILES for 4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane is CC1CCSCCN1CC(F)F.
What is the InChIKey of 4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane?
The InChIKey is ZVMKRXLADZNMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NS/c1-7-2-4-12-5-3-11(7)6-8(9)10/h7-8H,2-6H2,1H3.
What are the key properties of 4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane?
4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane has a molecular weight of 195.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-5-methyl-1,4-thiazepane is sourced from PubChem (CID 131067242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).