1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde

C15H16O3S — CID 171874903

IUPAC1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde
SMILESO=Cc1ccc2ccccc2c1C(O)C(O)CCS
InChIInChI=1S/C15H16O3S/c16-9-11-6-5-10-3-1-2-4-12(10)14(11)15(18)13(17)7-8-19/h1-6,9,13,15,17-19H,7-8H2
InChIKeyGZVXSGFEEZZIGT-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.37
Rot. Bonds5

About 1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde

1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde (PubChem CID 171874903) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde
PubChem CID171874903
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde
SMILESO=Cc1ccc2ccccc2c1C(O)C(O)CCS
InChIInChI=1S/C15H16O3S/c16-9-11-6-5-10-3-1-2-4-12(10)14(11)15(18)13(17)7-8-19/h1-6,9,13,15,17-19H,7-8H2
InChIKeyGZVXSGFEEZZIGT-UHFFFAOYSA-N
XLogP2.37
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde?
The IUPAC name of 1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde (CID 171874903) is 1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde.
What is the SMILES notation for 1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde?
The canonical SMILES for 1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde is O=Cc1ccc2ccccc2c1C(O)C(O)CCS.
What is the InChIKey of 1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde?
The InChIKey is GZVXSGFEEZZIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c16-9-11-6-5-10-3-1-2-4-12(10)14(11)15(18)13(17)7-8-19/h1-6,9,13,15,17-19H,7-8H2.
What are the key properties of 1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde?
1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde has a molecular weight of 276.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde is sourced from PubChem (CID 171874903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).