(Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile

C14H6N2O3S — CID 139594670

IUPAC(Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile
SMILESN#C/C(O)=C(\C#N)SC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H6N2O3S/c15-6-11(18)13(7-16)20-12-5-10(17)8-3-1-2-4-9(8)14(12)19/h1-5,18H/b13-11-
InChIKeyDBPHOIPCSAUDJZ-QBFSEMIESA-N
MW282.28 g/mol
LogP2.50
Rot. Bonds2

About (Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile

(Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile (PubChem CID 139594670) has the molecular formula C14H6N2O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is (Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile
PubChem CID139594670
Molecular FormulaC14H6N2O3S
Molecular Weight282.28 g/mol
Exact Mass282.01
IUPAC Name(Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile
SMILESN#C/C(O)=C(\C#N)SC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H6N2O3S/c15-6-11(18)13(7-16)20-12-5-10(17)8-3-1-2-4-9(8)14(12)19/h1-5,18H/b13-11-
InChIKeyDBPHOIPCSAUDJZ-QBFSEMIESA-N
XLogP2.50
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

(1,4-dioxonaphthalen-2-yl) carbamimidothioate
CID 134894772
2-methylsulfonylsulfanylnaphthalene-1,4-dione
CID 125350105
2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione
CID 139943523
2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione
CID 139943484
2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027
2-chloronaphthalene-1,4-dione
CID 12503870
2-methylnaphthalene-1,4-dione
CID 102070817
2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione
CID 14831726
2-diphenylphosphorylnaphthalene-1,4-dione
CID 14614271
anthracene-9,10-dione;hydrate;hydrochloride
CID 177309925
azane;1,4-dioxonaphthalene-2-sulfonic acid
CID 131881245
1,4-NAPHTHOQUINONE-2-SULFONIC ACID, K
CID 87254371

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile?
The IUPAC name of (Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile (CID 139594670) is (Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile.
What is the SMILES notation for (Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile?
The canonical SMILES for (Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile is N#C/C(O)=C(\C#N)SC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of (Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile?
The InChIKey is DBPHOIPCSAUDJZ-QBFSEMIESA-N. The full InChI is InChI=1S/C14H6N2O3S/c15-6-11(18)13(7-16)20-12-5-10(17)8-3-1-2-4-9(8)14(12)19/h1-5,18H/b13-11-.
What are the key properties of (Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile?
(Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile has a molecular weight of 282.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile is sourced from PubChem (CID 139594670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).