5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide

C10H19NOS — CID 130615166

IUPAC5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide
SMILESC=C(C)CN1CCS(=O)CCC1C
InChIInChI=1S/C10H19NOS/c1-9(2)8-11-5-7-13(12)6-4-10(11)3/h10H,1,4-8H2,2-3H3
InChIKeyCNDSBZWIUMNZPN-UHFFFAOYSA-N
MW201.33 g/mol
LogP1.41
Rot. Bonds2

About 5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide

5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide (PubChem CID 130615166) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide
PubChem CID130615166
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide
SMILESC=C(C)CN1CCS(=O)CCC1C
InChIInChI=1S/C10H19NOS/c1-9(2)8-11-5-7-13(12)6-4-10(11)3/h10H,1,4-8H2,2-3H3
InChIKeyCNDSBZWIUMNZPN-UHFFFAOYSA-N
XLogP1.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide?
The IUPAC name of 5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide (CID 130615166) is 5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide.
What is the SMILES notation for 5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide?
The canonical SMILES for 5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide is C=C(C)CN1CCS(=O)CCC1C.
What is the InChIKey of 5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide?
The InChIKey is CNDSBZWIUMNZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-9(2)8-11-5-7-13(12)6-4-10(11)3/h10H,1,4-8H2,2-3H3.
What are the key properties of 5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide?
5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide has a molecular weight of 201.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-methylprop-2-enyl)-1,4-thiazepane 1-oxide is sourced from PubChem (CID 130615166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).