(4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione

C9H15NOS — CID 123744422

IUPAC(4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione
SMILESCC/C=C1/CCOC(CN)C1=S
InChIInChI=1S/C9H15NOS/c1-2-3-7-4-5-11-8(6-10)9(7)12/h3,8H,2,4-6,10H2,1H3/b7-3-
InChIKeyBZDKRVXEKCPDOJ-CLTKARDFSA-N
MW185.29 g/mol
LogP1.44
Rot. Bonds2

About (4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione

(4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione (PubChem CID 123744422) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is (4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione.

Molecular Properties

Compound Name(4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione
PubChem CID123744422
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name(4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione
SMILESCC/C=C1/CCOC(CN)C1=S
InChIInChI=1S/C9H15NOS/c1-2-3-7-4-5-11-8(6-10)9(7)12/h3,8H,2,4-6,10H2,1H3/b7-3-
InChIKeyBZDKRVXEKCPDOJ-CLTKARDFSA-N
XLogP1.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 (4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione?
The IUPAC name of (4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione (CID 123744422) is (4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione.
What is the SMILES notation for (4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione?
The canonical SMILES for (4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione is CC/C=C1/CCOC(CN)C1=S.
What is the InChIKey of (4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione?
The InChIKey is BZDKRVXEKCPDOJ-CLTKARDFSA-N. The full InChI is InChI=1S/C9H15NOS/c1-2-3-7-4-5-11-8(6-10)9(7)12/h3,8H,2,4-6,10H2,1H3/b7-3-.
What are the key properties of (4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione?
(4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione has a molecular weight of 185.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(aminomethyl)-4-propylideneoxane-3-thione is sourced from PubChem (CID 123744422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).