2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine

C9H17NS2 — CID 115386598

IUPAC2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine
SMILESC=C(C)C(N)C1SCCSC1C
InChIInChI=1S/C9H17NS2/c1-6(2)8(10)9-7(3)11-4-5-12-9/h7-9H,1,4-5,10H2,2-3H3
InChIKeyQBMQCAYXQLEUHX-UHFFFAOYSA-N
MW203.38 g/mol
LogP2.13
Rot. Bonds2

About 2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine

2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine (PubChem CID 115386598) has the molecular formula C9H17NS2 and a molecular weight of 203.38 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine
PubChem CID115386598
Molecular FormulaC9H17NS2
Molecular Weight203.38 g/mol
Exact Mass203.08
IUPAC Name2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine
SMILESC=C(C)C(N)C1SCCSC1C
InChIInChI=1S/C9H17NS2/c1-6(2)8(10)9-7(3)11-4-5-12-9/h7-9H,1,4-5,10H2,2-3H3
InChIKeyQBMQCAYXQLEUHX-UHFFFAOYSA-N
XLogP2.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine?
The IUPAC name of 2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine (CID 115386598) is 2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine?
The canonical SMILES for 2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine is C=C(C)C(N)C1SCCSC1C.
What is the InChIKey of 2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine?
The InChIKey is QBMQCAYXQLEUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS2/c1-6(2)8(10)9-7(3)11-4-5-12-9/h7-9H,1,4-5,10H2,2-3H3.
What are the key properties of 2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine?
2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine has a molecular weight of 203.38 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-1,4-dithian-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 115386598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).