4-prop-1-en-2-yl-1,4-thiazepane 1-oxide

C8H15NOS — CID 168942754

IUPAC4-prop-1-en-2-yl-1,4-thiazepane 1-oxide
SMILESC=C(C)N1CCCS(=O)CC1
InChIInChI=1S/C8H15NOS/c1-8(2)9-4-3-6-11(10)7-5-9/h1,3-7H2,2H3
InChIKeyNVRVGROJEAUNEY-UHFFFAOYSA-N
MW173.28 g/mol
LogP0.97
Rot. Bonds1

About 4-prop-1-en-2-yl-1,4-thiazepane 1-oxide

4-prop-1-en-2-yl-1,4-thiazepane 1-oxide (PubChem CID 168942754) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 4-prop-1-en-2-yl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-prop-1-en-2-yl-1,4-thiazepane 1-oxide
PubChem CID168942754
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name4-prop-1-en-2-yl-1,4-thiazepane 1-oxide
SMILESC=C(C)N1CCCS(=O)CC1
InChIInChI=1S/C8H15NOS/c1-8(2)9-4-3-6-11(10)7-5-9/h1,3-7H2,2H3
InChIKeyNVRVGROJEAUNEY-UHFFFAOYSA-N
XLogP0.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-prop-1-en-2-yl-1,4-thiazepane 1-oxide?
The IUPAC name of 4-prop-1-en-2-yl-1,4-thiazepane 1-oxide (CID 168942754) is 4-prop-1-en-2-yl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-prop-1-en-2-yl-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-prop-1-en-2-yl-1,4-thiazepane 1-oxide is C=C(C)N1CCCS(=O)CC1.
What is the InChIKey of 4-prop-1-en-2-yl-1,4-thiazepane 1-oxide?
The InChIKey is NVRVGROJEAUNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-8(2)9-4-3-6-11(10)7-5-9/h1,3-7H2,2H3.
What are the key properties of 4-prop-1-en-2-yl-1,4-thiazepane 1-oxide?
4-prop-1-en-2-yl-1,4-thiazepane 1-oxide has a molecular weight of 173.28 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-yl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 168942754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).