2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine

C9H18N2S — CID 103070727

IUPAC2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine
SMILESC=C(CN)CN1CCSCC1C
InChIInChI=1S/C9H18N2S/c1-8(5-10)6-11-3-4-12-7-9(11)2/h9H,1,3-7,10H2,2H3
InChIKeySMRTVYGEDRBOPK-UHFFFAOYSA-N
MW186.32 g/mol
LogP0.94
Rot. Bonds3

About 2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine

2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine (PubChem CID 103070727) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine
PubChem CID103070727
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine
SMILESC=C(CN)CN1CCSCC1C
InChIInChI=1S/C9H18N2S/c1-8(5-10)6-11-3-4-12-7-9(11)2/h9H,1,3-7,10H2,2H3
InChIKeySMRTVYGEDRBOPK-UHFFFAOYSA-N
XLogP0.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.94
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-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine (CID 103070727) is 2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine is C=C(CN)CN1CCSCC1C.
What is the InChIKey of 2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine?
The InChIKey is SMRTVYGEDRBOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-8(5-10)6-11-3-4-12-7-9(11)2/h9H,1,3-7,10H2,2H3.
What are the key properties of 2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine?
2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine has a molecular weight of 186.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103070727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).