4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide

C8H16N2OS — CID 59355407

IUPAC4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide
SMILESC=C(C)N1CCS(=O)CCN1C
InChIInChI=1S/C8H16N2OS/c1-8(2)10-5-7-12(11)6-4-9(10)3/h1,4-7H2,2-3H3
InChIKeyLRBKCZDRJYUBFQ-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.43
Rot. Bonds1

About 4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide

4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide (PubChem CID 59355407) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide.

Molecular Properties

Compound Name4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide
PubChem CID59355407
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide
SMILESC=C(C)N1CCS(=O)CCN1C
InChIInChI=1S/C8H16N2OS/c1-8(2)10-5-7-12(11)6-4-9(10)3/h1,4-7H2,2-3H3
InChIKeyLRBKCZDRJYUBFQ-UHFFFAOYSA-N
XLogP0.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide?
The IUPAC name of 4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide (CID 59355407) is 4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide.
What is the SMILES notation for 4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide?
The canonical SMILES for 4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide is C=C(C)N1CCS(=O)CCN1C.
What is the InChIKey of 4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide?
The InChIKey is LRBKCZDRJYUBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-8(2)10-5-7-12(11)6-4-9(10)3/h1,4-7H2,2-3H3.
What are the key properties of 4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide?
4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide has a molecular weight of 188.30 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-prop-1-en-2-yl-1,4,5-thiadiazepane 1-oxide is sourced from PubChem (CID 59355407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).