5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione

C17H29NO3S — CID 88726489

IUPAC5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione
SMILESCCSC(C)CC1CC(=O)C(=C(CC)CCCNO)C(=O)C1
InChIInChI=1S/C17H29NO3S/c1-4-14(7-6-8-18-21)17-15(19)10-13(11-16(17)20)9-12(3)22-5-2/h12-13,18,21H,4-11H2,1-3H3/b17-14-
InChIKeyJWNROYJFZVJYOE-VKAVYKQESA-N
MW327.49 g/mol
LogP3.53
Rot. Bonds9

About 5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione

5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione (PubChem CID 88726489) has the molecular formula C17H29NO3S and a molecular weight of 327.49 g/mol. Its IUPAC name is 5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione
PubChem CID88726489
Molecular FormulaC17H29NO3S
Molecular Weight327.49 g/mol
Exact Mass327.19
IUPAC Name5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione
SMILESCCSC(C)CC1CC(=O)C(=C(CC)CCCNO)C(=O)C1
InChIInChI=1S/C17H29NO3S/c1-4-14(7-6-8-18-21)17-15(19)10-13(11-16(17)20)9-12(3)22-5-2/h12-13,18,21H,4-11H2,1-3H3/b17-14-
InChIKeyJWNROYJFZVJYOE-VKAVYKQESA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione?
The IUPAC name of 5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione (CID 88726489) is 5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione?
The canonical SMILES for 5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione is CCSC(C)CC1CC(=O)C(=C(CC)CCCNO)C(=O)C1.
What is the InChIKey of 5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione?
The InChIKey is JWNROYJFZVJYOE-VKAVYKQESA-N. The full InChI is InChI=1S/C17H29NO3S/c1-4-14(7-6-8-18-21)17-15(19)10-13(11-16(17)20)9-12(3)22-5-2/h12-13,18,21H,4-11H2,1-3H3/b17-14-.
What are the key properties of 5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione?
5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione has a molecular weight of 327.49 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 88726489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).