2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione

C9H15NOS — CID 123498921

IUPAC2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione
SMILESCC(C)=C1C(=S)CCOC1CN
InChIInChI=1S/C9H15NOS/c1-6(2)9-7(5-10)11-4-3-8(9)12/h7H,3-5,10H2,1-2H3
InChIKeyZHAXNWQNXMLBPF-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.44
Rot. Bonds1

About 2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione

2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione (PubChem CID 123498921) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione.

Molecular Properties

Compound Name2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione
PubChem CID123498921
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione
SMILESCC(C)=C1C(=S)CCOC1CN
InChIInChI=1S/C9H15NOS/c1-6(2)9-7(5-10)11-4-3-8(9)12/h7H,3-5,10H2,1-2H3
InChIKeyZHAXNWQNXMLBPF-UHFFFAOYSA-N
XLogP1.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione?
The IUPAC name of 2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione (CID 123498921) is 2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione.
What is the SMILES notation for 2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione?
The canonical SMILES for 2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione is CC(C)=C1C(=S)CCOC1CN.
What is the InChIKey of 2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione?
The InChIKey is ZHAXNWQNXMLBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-6(2)9-7(5-10)11-4-3-8(9)12/h7H,3-5,10H2,1-2H3.
What are the key properties of 2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione?
2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione has a molecular weight of 185.29 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-propan-2-ylideneoxane-4-thione is sourced from PubChem (CID 123498921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).