5-(3-methylbut-3-enyl)-1,2,5-dithiazepane

C9H17NS2 — CID 130685914

IUPAC5-(3-methylbut-3-enyl)-1,2,5-dithiazepane
SMILESC=C(C)CCN1CCSSCC1
InChIInChI=1S/C9H17NS2/c1-9(2)3-4-10-5-7-11-12-8-6-10/h1,3-8H2,2H3
InChIKeyMCWVVNGUEYFPRW-UHFFFAOYSA-N
MW203.38 g/mol
LogP2.65
Rot. Bonds3

About 5-(3-methylbut-3-enyl)-1,2,5-dithiazepane

5-(3-methylbut-3-enyl)-1,2,5-dithiazepane (PubChem CID 130685914) has the molecular formula C9H17NS2 and a molecular weight of 203.38 g/mol. Its IUPAC name is 5-(3-methylbut-3-enyl)-1,2,5-dithiazepane.

Molecular Properties

Compound Name5-(3-methylbut-3-enyl)-1,2,5-dithiazepane
PubChem CID130685914
Molecular FormulaC9H17NS2
Molecular Weight203.38 g/mol
Exact Mass203.08
IUPAC Name5-(3-methylbut-3-enyl)-1,2,5-dithiazepane
SMILESC=C(C)CCN1CCSSCC1
InChIInChI=1S/C9H17NS2/c1-9(2)3-4-10-5-7-11-12-8-6-10/h1,3-8H2,2H3
InChIKeyMCWVVNGUEYFPRW-UHFFFAOYSA-N
XLogP2.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-3-enyl)-1,2,5-dithiazepane?
The IUPAC name of 5-(3-methylbut-3-enyl)-1,2,5-dithiazepane (CID 130685914) is 5-(3-methylbut-3-enyl)-1,2,5-dithiazepane.
What is the SMILES notation for 5-(3-methylbut-3-enyl)-1,2,5-dithiazepane?
The canonical SMILES for 5-(3-methylbut-3-enyl)-1,2,5-dithiazepane is C=C(C)CCN1CCSSCC1.
What is the InChIKey of 5-(3-methylbut-3-enyl)-1,2,5-dithiazepane?
The InChIKey is MCWVVNGUEYFPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS2/c1-9(2)3-4-10-5-7-11-12-8-6-10/h1,3-8H2,2H3.
What are the key properties of 5-(3-methylbut-3-enyl)-1,2,5-dithiazepane?
5-(3-methylbut-3-enyl)-1,2,5-dithiazepane has a molecular weight of 203.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-3-enyl)-1,2,5-dithiazepane is sourced from PubChem (CID 130685914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).