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

C8H17NOS — CID 79395387

IUPAC3-propan-2-yl-1,4-thiazepane 1-oxide
SMILESCC(C)C1CS(=O)CCCN1
InChIInChI=1S/C8H17NOS/c1-7(2)8-6-11(10)5-3-4-9-8/h7-9H,3-6H2,1-2H3
InChIKeyRECWVRGRSYBWDS-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.75
Rot. Bonds1

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

3-propan-2-yl-1,4-thiazepane 1-oxide (PubChem CID 79395387) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-propan-2-yl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-propan-2-yl-1,4-thiazepane 1-oxide
PubChem CID79395387
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-propan-2-yl-1,4-thiazepane 1-oxide
SMILESCC(C)C1CS(=O)CCCN1
InChIInChI=1S/C8H17NOS/c1-7(2)8-6-11(10)5-3-4-9-8/h7-9H,3-6H2,1-2H3
InChIKeyRECWVRGRSYBWDS-UHFFFAOYSA-N
XLogP0.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-propan-2-yl-1,4-thiazepane 1-oxide (CID 79395387) is 3-propan-2-yl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-propan-2-yl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-propan-2-yl-1,4-thiazepane 1-oxide is CC(C)C1CS(=O)CCCN1.
What is the InChIKey of 3-propan-2-yl-1,4-thiazepane 1-oxide?
The InChIKey is RECWVRGRSYBWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-7(2)8-6-11(10)5-3-4-9-8/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-propan-2-yl-1,4-thiazepane 1-oxide?
3-propan-2-yl-1,4-thiazepane 1-oxide has a molecular weight of 175.30 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 79395387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).