2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one

C14H15NO3S — CID 143564076

IUPAC2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one
SMILES[H]/N=C1\C=Cc2c(cccc2S(=C)(=O)OC(C)C)C1=O
InChIInChI=1S/C14H15NO3S/c1-9(2)18-19(3,17)13-6-4-5-11-10(13)7-8-12(15)14(11)16/h4-9,15H,3H2,1-2H3/b15-12+
InChIKeyUQBTXCGPNRVYBZ-NTCAYCPXSA-N
MW277.34 g/mol
LogP2.33
Rot. Bonds3

About 2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one

2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one (PubChem CID 143564076) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one.

Molecular Properties

Compound Name2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one
PubChem CID143564076
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one
SMILES[H]/N=C1\C=Cc2c(cccc2S(=C)(=O)OC(C)C)C1=O
InChIInChI=1S/C14H15NO3S/c1-9(2)18-19(3,17)13-6-4-5-11-10(13)7-8-12(15)14(11)16/h4-9,15H,3H2,1-2H3/b15-12+
InChIKeyUQBTXCGPNRVYBZ-NTCAYCPXSA-N
XLogP2.33
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 6-imino-5-oxonaphthalene-1-sulfonate
CID 130439649
(6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate
CID 163604199
[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate
CID 145481831
2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one
CID 145481833
2-imino-5-methylsulfonylanthracen-1-one
CID 163951696
4-tert-butyl-2-iminonaphthalen-1-one
CID 130194104
ethane;2-imino-4-methylsulfonylnaphthalen-1-one
CID 144598380
(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
CID 91735791
[bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate
CID 141000878
5-tert-butylsulfonyl-2-diazonaphthalen-1-one
CID 158492631
9,10-dioxo-N'-phenylanthracene-1-sulfonohydrazide
CID 2862735
propan-2-yl azulene-1-sulfonate
CID 154190789

Frequently Asked Questions

What is the IUPAC name of 2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one?
The IUPAC name of 2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one (CID 143564076) is 2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one.
What is the SMILES notation for 2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one?
The canonical SMILES for 2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one is [H]/N=C1\C=Cc2c(cccc2S(=C)(=O)OC(C)C)C1=O.
What is the InChIKey of 2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one?
The InChIKey is UQBTXCGPNRVYBZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9(2)18-19(3,17)13-6-4-5-11-10(13)7-8-12(15)14(11)16/h4-9,15H,3H2,1-2H3/b15-12+.
What are the key properties of 2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one?
2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one has a molecular weight of 277.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one is sourced from PubChem (CID 143564076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).