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

C11H21NS — CID 131065136

IUPAC7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane
SMILESC=C(C)CCN1CCSC(C)CC1
InChIInChI=1S/C11H21NS/c1-10(2)4-6-12-7-5-11(3)13-9-8-12/h11H,1,4-9H2,2-3H3
InChIKeyDGBWVGYPRSGHFZ-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.78
Rot. Bonds3

About 7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane

7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane (PubChem CID 131065136) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane.

Molecular Properties

Compound Name7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane
PubChem CID131065136
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane
SMILESC=C(C)CCN1CCSC(C)CC1
InChIInChI=1S/C11H21NS/c1-10(2)4-6-12-7-5-11(3)13-9-8-12/h11H,1,4-9H2,2-3H3
InChIKeyDGBWVGYPRSGHFZ-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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 7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane?
The IUPAC name of 7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane (CID 131065136) is 7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane.
What is the SMILES notation for 7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane?
The canonical SMILES for 7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane is C=C(C)CCN1CCSC(C)CC1.
What is the InChIKey of 7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane?
The InChIKey is DGBWVGYPRSGHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-10(2)4-6-12-7-5-11(3)13-9-8-12/h11H,1,4-9H2,2-3H3.
What are the key properties of 7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane?
7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane has a molecular weight of 199.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane is sourced from PubChem (CID 131065136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).