6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane

C11H21NS — CID 131065303

IUPAC6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane
SMILESC=C(C)CCN1CCSCC(C)C1
InChIInChI=1S/C11H21NS/c1-10(2)4-5-12-6-7-13-9-11(3)8-12/h11H,1,4-9H2,2-3H3
InChIKeyGESNJUDEMCPAMD-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.64
Rot. Bonds3

About 6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane

6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane (PubChem CID 131065303) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane.

Molecular Properties

Compound Name6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane
PubChem CID131065303
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane
SMILESC=C(C)CCN1CCSCC(C)C1
InChIInChI=1S/C11H21NS/c1-10(2)4-5-12-6-7-13-9-11(3)8-12/h11H,1,4-9H2,2-3H3
InChIKeyGESNJUDEMCPAMD-UHFFFAOYSA-N
XLogP2.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.64
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 6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane?
The IUPAC name of 6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane (CID 131065303) is 6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane.
What is the SMILES notation for 6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane?
The canonical SMILES for 6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane is C=C(C)CCN1CCSCC(C)C1.
What is the InChIKey of 6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane?
The InChIKey is GESNJUDEMCPAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-10(2)4-5-12-6-7-13-9-11(3)8-12/h11H,1,4-9H2,2-3H3.
What are the key properties of 6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane?
6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane has a molecular weight of 199.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane is sourced from PubChem (CID 131065303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).