3-(2-methylpropyl)-1,4-thiazepane

C9H19NS — CID 105435698

IUPAC3-(2-methylpropyl)-1,4-thiazepane
SMILESCC(C)CC1CSCCCN1
InChIInChI=1S/C9H19NS/c1-8(2)6-9-7-11-5-3-4-10-9/h8-10H,3-7H2,1-2H3
InChIKeyKPUZGGVFIPIYJI-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.13
Rot. Bonds2

About 3-(2-methylpropyl)-1,4-thiazepane

3-(2-methylpropyl)-1,4-thiazepane (PubChem CID 105435698) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1,4-thiazepane.

Molecular Properties

Compound Name3-(2-methylpropyl)-1,4-thiazepane
PubChem CID105435698
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name3-(2-methylpropyl)-1,4-thiazepane
SMILESCC(C)CC1CSCCCN1
InChIInChI=1S/C9H19NS/c1-8(2)6-9-7-11-5-3-4-10-9/h8-10H,3-7H2,1-2H3
InChIKeyKPUZGGVFIPIYJI-UHFFFAOYSA-N
XLogP2.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1,4-thiazepane?
The IUPAC name of 3-(2-methylpropyl)-1,4-thiazepane (CID 105435698) is 3-(2-methylpropyl)-1,4-thiazepane.
What is the SMILES notation for 3-(2-methylpropyl)-1,4-thiazepane?
The canonical SMILES for 3-(2-methylpropyl)-1,4-thiazepane is CC(C)CC1CSCCCN1.
What is the InChIKey of 3-(2-methylpropyl)-1,4-thiazepane?
The InChIKey is KPUZGGVFIPIYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-8(2)6-9-7-11-5-3-4-10-9/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-1,4-thiazepane?
3-(2-methylpropyl)-1,4-thiazepane has a molecular weight of 173.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1,4-thiazepane is sourced from PubChem (CID 105435698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).