1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid

C14H12O4S — CID 139940813

IUPAC1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2c1C(=O)OCCS
InChIInChI=1S/C14H12O4S/c15-13(16)11-6-5-9-3-1-2-4-10(9)12(11)14(17)18-7-8-19/h1-6,19H,7-8H2,(H,15,16)
InChIKeyXRMYKNYUYLIPMU-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.62
Rot. Bonds4

About 1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid

1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid (PubChem CID 139940813) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid
PubChem CID139940813
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2c1C(=O)OCCS
InChIInChI=1S/C14H12O4S/c15-13(16)11-6-5-9-3-1-2-4-10(9)12(11)14(17)18-7-8-19/h1-6,19H,7-8H2,(H,15,16)
InChIKeyXRMYKNYUYLIPMU-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
naphthalene-1,2-dicarboxylic acid;naphthalene-1,4-dicarboxylic acid
CID 158292853
4,6-bis(2-sulfanylethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139940803
4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid
CID 126540786
bis(prop-2-enyl) naphthalene-1,2-dicarboxylate
CID 19710369
diphenyl naphthalene-1,2-dicarboxylate
CID 22408719
1-sulfanylnaphthalene-2-carboxylic acid
CID 22336604
tetradecyl 2-(phenylcarbamoyl)naphthalene-1-carboxylate
CID 163647049
heptanedioic acid;naphthalene-1,2-dicarboxylic acid
CID 70413423
zinc;bis(2-carboxynaphthalen-1-olate);tetrahydrate
CID 54706141

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid?
The IUPAC name of 1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid (CID 139940813) is 1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid is O=C(O)c1ccc2ccccc2c1C(=O)OCCS.
What is the InChIKey of 1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid?
The InChIKey is XRMYKNYUYLIPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c15-13(16)11-6-5-9-3-1-2-4-10(9)12(11)14(17)18-7-8-19/h1-6,19H,7-8H2,(H,15,16).
What are the key properties of 1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid?
1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 139940813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).