4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane

C9H18FNS — CID 130739897

IUPAC4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(CCF)CCS1
InChIInChI=1S/C9H18FNS/c1-9(2)3-5-11(6-4-10)7-8-12-9/h3-8H2,1-2H3
InChIKeyPWGLZRUWUDYTFR-UHFFFAOYSA-N
MW191.31 g/mol
LogP2.17
Rot. Bonds2

About 4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane

4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane (PubChem CID 130739897) has the molecular formula C9H18FNS and a molecular weight of 191.31 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane
PubChem CID130739897
Molecular FormulaC9H18FNS
Molecular Weight191.31 g/mol
Exact Mass191.11
IUPAC Name4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(CCF)CCS1
InChIInChI=1S/C9H18FNS/c1-9(2)3-5-11(6-4-10)7-8-12-9/h3-8H2,1-2H3
InChIKeyPWGLZRUWUDYTFR-UHFFFAOYSA-N
XLogP2.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(7,7-Dimethyl-1,4-thiazepan-4-yl)propanenitrile
CID 107455000
4-Butyl-1,4-thiazepane
CID 13086750
(7,7-Dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide
CID 107459813
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
4-(2-Fluoroethyl)-6-methyl-1,4-thiazepane
CID 126991179
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-(2-Fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide
CID 130660620

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane (CID 130739897) is 4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(CCF)CCS1.
What is the InChIKey of 4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane?
The InChIKey is PWGLZRUWUDYTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNS/c1-9(2)3-5-11(6-4-10)7-8-12-9/h3-8H2,1-2H3.
What are the key properties of 4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane?
4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane has a molecular weight of 191.31 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 130739897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).