2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate

C19H23NO4S2 — CID 58492945

IUPAC2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate
SMILESCc1ccc2cc(C(C)C(=O)CCCSSCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C19H23NO4S2/c1-14-5-6-18-13-16(7-8-17(18)12-14)15(2)19(21)4-3-10-25-26-11-9-24-20(22)23/h5-8,12-13,15H,3-4,9-11H2,1-2H3
InChIKeyQKMQWVAIDDEYKU-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.19
Rot. Bonds11

About 2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate

2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate (PubChem CID 58492945) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate.

Molecular Properties

Compound Name2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate
PubChem CID58492945
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Name2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate
SMILESCc1ccc2cc(C(C)C(=O)CCCSSCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C19H23NO4S2/c1-14-5-6-18-13-16(7-8-17(18)12-14)15(2)19(21)4-3-10-25-26-11-9-24-20(22)23/h5-8,12-13,15H,3-4,9-11H2,1-2H3
InChIKeyQKMQWVAIDDEYKU-UHFFFAOYSA-N
XLogP5.19
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate
CID 58083689
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
CID 89407344
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
CID 146714639
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
(2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid
CID 148906960
[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate
CID 73081355
2-(2-diethoxyphosphoryloxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate;(2S)-2-(6-methylnaphthalen-2-yl)propanoic acid
CID 158727118
[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 58482218
2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate
CID 11502991
4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 89184538

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate?
The IUPAC name of 2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate (CID 58492945) is 2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate.
What is the SMILES notation for 2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate?
The canonical SMILES for 2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate is Cc1ccc2cc(C(C)C(=O)CCCSSCCO[N+](=O)[O-])ccc2c1.
What is the InChIKey of 2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate?
The InChIKey is QKMQWVAIDDEYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-14-5-6-18-13-16(7-8-17(18)12-14)15(2)19(21)4-3-10-25-26-11-9-24-20(22)23/h5-8,12-13,15H,3-4,9-11H2,1-2H3.
What are the key properties of 2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate?
2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate has a molecular weight of 393.53 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate is sourced from PubChem (CID 58492945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).