(Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine

C15H26NOPS — CID 129313471

IUPAC(Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine
SMILESC/C=C(\C=C/C(C)C1=CCS(=O)CC1)CC(N)CP
InChIInChI=1S/C15H26NOPS/c1-3-13(10-15(16)11-18)5-4-12(2)14-6-8-19(17)9-7-14/h3-6,12,15H,7-11,16,18H2,1-2H3/b5-4-,13-3+
InChIKeyRVWNTVIUEKDLNZ-BNXXKACXSA-N
MW299.42 g/mol
LogP2.80
Rot. Bonds6

About (Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine

(Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine (PubChem CID 129313471) has the molecular formula C15H26NOPS and a molecular weight of 299.42 g/mol. Its IUPAC name is (Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine.

Molecular Properties

Compound Name(Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine
PubChem CID129313471
Molecular FormulaC15H26NOPS
Molecular Weight299.42 g/mol
Exact Mass299.15
IUPAC Name(Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine
SMILESC/C=C(\C=C/C(C)C1=CCS(=O)CC1)CC(N)CP
InChIInChI=1S/C15H26NOPS/c1-3-13(10-15(16)11-18)5-4-12(2)14-6-8-19(17)9-7-14/h3-6,12,15H,7-11,16,18H2,1-2H3/b5-4-,13-3+
InChIKeyRVWNTVIUEKDLNZ-BNXXKACXSA-N
XLogP2.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine?
The IUPAC name of (Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine (CID 129313471) is (Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine.
What is the SMILES notation for (Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine?
The canonical SMILES for (Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine is C/C=C(\C=C/C(C)C1=CCS(=O)CC1)CC(N)CP.
What is the InChIKey of (Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine?
The InChIKey is RVWNTVIUEKDLNZ-BNXXKACXSA-N. The full InChI is InChI=1S/C15H26NOPS/c1-3-13(10-15(16)11-18)5-4-12(2)14-6-8-19(17)9-7-14/h3-6,12,15H,7-11,16,18H2,1-2H3/b5-4-,13-3+.
What are the key properties of (Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine?
(Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine has a molecular weight of 299.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-4-ethylidene-7-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)-1-phosphanyloct-5-en-2-amine is sourced from PubChem (CID 129313471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).