5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide

C9H19NOS — CID 79395664

IUPAC5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(C(C)C)N1
InChIInChI=1S/C9H19NOS/c1-7(2)9-6-12(11)5-4-8(3)10-9/h7-10H,4-6H2,1-3H3
InChIKeyPJDJSTLJPUUXFQ-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.14
Rot. Bonds1

About 5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide

5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide (PubChem CID 79395664) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide
PubChem CID79395664
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(C(C)C)N1
InChIInChI=1S/C9H19NOS/c1-7(2)9-6-12(11)5-4-8(3)10-9/h7-10H,4-6H2,1-3H3
InChIKeyPJDJSTLJPUUXFQ-UHFFFAOYSA-N
XLogP1.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide?
The IUPAC name of 5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide (CID 79395664) is 5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide?
The canonical SMILES for 5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide is CC1CCS(=O)CC(C(C)C)N1.
What is the InChIKey of 5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide?
The InChIKey is PJDJSTLJPUUXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-7(2)9-6-12(11)5-4-8(3)10-9/h7-10H,4-6H2,1-3H3.
What are the key properties of 5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide?
5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide has a molecular weight of 189.32 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 79395664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).