(5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one

C9H15NO3S — CID 89390588

IUPAC(5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one
SMILESC=CC(=O)C(S)[C@H](O)C(C)C(C)N=O
InChIInChI=1S/C9H15NO3S/c1-4-7(11)9(14)8(12)5(2)6(3)10-13/h4-6,8-9,12,14H,1H2,2-3H3/t5?,6?,8-,9?/m1/s1
InChIKeyAUCYHUGIOPXLMI-XFIVUFMRSA-N
MW217.29 g/mol
LogP1.19
Rot. Bonds6

About (5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one

(5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one (PubChem CID 89390588) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one.

Molecular Properties

Compound Name(5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one
PubChem CID89390588
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name(5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one
SMILESC=CC(=O)C(S)[C@H](O)C(C)C(C)N=O
InChIInChI=1S/C9H15NO3S/c1-4-7(11)9(14)8(12)5(2)6(3)10-13/h4-6,8-9,12,14H,1H2,2-3H3/t5?,6?,8-,9?/m1/s1
InChIKeyAUCYHUGIOPXLMI-XFIVUFMRSA-N
XLogP1.19
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one?
The IUPAC name of (5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one (CID 89390588) is (5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one.
What is the SMILES notation for (5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one?
The canonical SMILES for (5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one is C=CC(=O)C(S)[C@H](O)C(C)C(C)N=O.
What is the InChIKey of (5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one?
The InChIKey is AUCYHUGIOPXLMI-XFIVUFMRSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-4-7(11)9(14)8(12)5(2)6(3)10-13/h4-6,8-9,12,14H,1H2,2-3H3/t5?,6?,8-,9?/m1/s1.
What are the key properties of (5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one?
(5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one has a molecular weight of 217.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-6-methyl-7-nitroso-4-sulfanyloct-1-en-3-one is sourced from PubChem (CID 89390588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).