4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane

C10H18FNS — CID 130977838

IUPAC4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane
SMILESCC1CCN(CC2(F)CC2)CCS1
InChIInChI=1S/C10H18FNS/c1-9-2-5-12(6-7-13-9)8-10(11)3-4-10/h9H,2-8H2,1H3
InChIKeyUJWZIGFIUNBFLT-UHFFFAOYSA-N
MW203.33 g/mol
LogP2.32
Rot. Bonds2

About 4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane

4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane (PubChem CID 130977838) has the molecular formula C10H18FNS and a molecular weight of 203.33 g/mol. Its IUPAC name is 4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane
PubChem CID130977838
Molecular FormulaC10H18FNS
Molecular Weight203.33 g/mol
Exact Mass203.11
IUPAC Name4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane
SMILESCC1CCN(CC2(F)CC2)CCS1
InChIInChI=1S/C10H18FNS/c1-9-2-5-12(6-7-13-9)8-10(11)3-4-10/h9H,2-8H2,1H3
InChIKeyUJWZIGFIUNBFLT-UHFFFAOYSA-N
XLogP2.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane?
The IUPAC name of 4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane (CID 130977838) is 4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane.
What is the SMILES notation for 4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane?
The canonical SMILES for 4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane is CC1CCN(CC2(F)CC2)CCS1.
What is the InChIKey of 4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane?
The InChIKey is UJWZIGFIUNBFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNS/c1-9-2-5-12(6-7-13-9)8-10(11)3-4-10/h9H,2-8H2,1H3.
What are the key properties of 4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane?
4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane has a molecular weight of 203.33 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-fluorocyclopropyl)methyl]-7-methyl-1,4-thiazepane is sourced from PubChem (CID 130977838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).