6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane

C11H21NS — CID 130676381

IUPAC6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane
SMILESCC(C)=CCN1CCSCC(C)C1
InChIInChI=1S/C11H21NS/c1-10(2)4-5-12-6-7-13-9-11(3)8-12/h4,11H,5-9H2,1-3H3
InChIKeyKIUNLBGBTIDIOI-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.64
Rot. Bonds2

About 6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane

6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane (PubChem CID 130676381) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane.

Molecular Properties

Compound Name6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane
PubChem CID130676381
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane
SMILESCC(C)=CCN1CCSCC(C)C1
InChIInChI=1S/C11H21NS/c1-10(2)4-5-12-6-7-13-9-11(3)8-12/h4,11H,5-9H2,1-3H3
InChIKeyKIUNLBGBTIDIOI-UHFFFAOYSA-N
XLogP2.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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'}

Analyze 6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane 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 6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane?
The IUPAC name of 6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane (CID 130676381) is 6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane.
What is the SMILES notation for 6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane?
The canonical SMILES for 6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane is CC(C)=CCN1CCSCC(C)C1.
What is the InChIKey of 6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane?
The InChIKey is KIUNLBGBTIDIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-10(2)4-5-12-6-7-13-9-11(3)8-12/h4,11H,5-9H2,1-3H3.
What are the key properties of 6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane?
6-methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane has a molecular weight of 199.36 g/mol, XLogP of 2.64, 2 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-2-enyl)-1,4-thiazepane is sourced from PubChem (CID 130676381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).