3-cyclopropyl-2-methyl-1,4-thiazepane

C9H17NS — CID 66218764

IUPAC3-cyclopropyl-2-methyl-1,4-thiazepane
SMILESCC1SCCCNC1C1CC1
InChIInChI=1S/C9H17NS/c1-7-9(8-3-4-8)10-5-2-6-11-7/h7-10H,2-6H2,1H3
InChIKeyLBZXXARXOYLXAX-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.88
Rot. Bonds1

About 3-cyclopropyl-2-methyl-1,4-thiazepane

3-cyclopropyl-2-methyl-1,4-thiazepane (PubChem CID 66218764) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-cyclopropyl-2-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-cyclopropyl-2-methyl-1,4-thiazepane
PubChem CID66218764
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-cyclopropyl-2-methyl-1,4-thiazepane
SMILESCC1SCCCNC1C1CC1
InChIInChI=1S/C9H17NS/c1-7-9(8-3-4-8)10-5-2-6-11-7/h7-10H,2-6H2,1H3
InChIKeyLBZXXARXOYLXAX-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluorophenyl)-2-methyl-1,4-thiazepane
CID 112680172
2-cycloheptyl-3-methylpiperidine
CID 84720602
6-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole
CID 83904798
3-cyclopropyl-2,5,5-trimethylthiomorpholine
CID 66231329
(3aR,7R,7aS)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 124603442
7-methyl-2-azabicyclo[4.1.0]heptane
CID 117045891
2-(thiolan-3-yl)-1,3-thiazinane
CID 107133550
8-(2,3,4,5-tetramethylcyclopentyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 162503082
1-(2-methylthiolan-3-yl)-4-pyrrolidin-2-ylpiperidine
CID 114080199
(6S)-7,8-dimethyl-2-azabicyclo[4.2.0]octane
CID 155110799
3-cyclopropyl-5-ethyl-2-methylthiomorpholine
CID 66227956
2-(oxolan-3-yl)-1,3-thiazinane
CID 66218262

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-methyl-1,4-thiazepane?
The IUPAC name of 3-cyclopropyl-2-methyl-1,4-thiazepane (CID 66218764) is 3-cyclopropyl-2-methyl-1,4-thiazepane.
What is the SMILES notation for 3-cyclopropyl-2-methyl-1,4-thiazepane?
The canonical SMILES for 3-cyclopropyl-2-methyl-1,4-thiazepane is CC1SCCCNC1C1CC1.
What is the InChIKey of 3-cyclopropyl-2-methyl-1,4-thiazepane?
The InChIKey is LBZXXARXOYLXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-7-9(8-3-4-8)10-5-2-6-11-7/h7-10H,2-6H2,1H3.
What are the key properties of 3-cyclopropyl-2-methyl-1,4-thiazepane?
3-cyclopropyl-2-methyl-1,4-thiazepane has a molecular weight of 171.31 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-methyl-1,4-thiazepane is sourced from PubChem (CID 66218764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).