2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol

C23H34O3S2 — CID 159291127

IUPAC2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol
SMILESCC=CS.CCCCCCCCCCc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C20H28O3S.C3H6S/c1-2-3-4-5-6-7-8-9-13-18-16-15-17-12-10-11-14-19(17)20(18)24(21,22)23;1-2-3-4/h10-12,14-16H,2-9,13H2,1H3,(H,21,22,23);2-4H,1H3
InChIKeyLADDXCOZRRAJSF-UHFFFAOYSA-N
MW422.66 g/mol
LogP7.22
Rot. Bonds10

About 2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol

2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol (PubChem CID 159291127) has the molecular formula C23H34O3S2 and a molecular weight of 422.66 g/mol. Its IUPAC name is 2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol.

Molecular Properties

Compound Name2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol
PubChem CID159291127
Molecular FormulaC23H34O3S2
Molecular Weight422.66 g/mol
Exact Mass422.19
IUPAC Name2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol
SMILESCC=CS.CCCCCCCCCCc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C20H28O3S.C3H6S/c1-2-3-4-5-6-7-8-9-13-18-16-15-17-12-10-11-14-19(17)20(18)24(21,22)23;1-2-3-4/h10-12,14-16H,2-9,13H2,1H3,(H,21,22,23);2-4H,1H3
InChIKeyLADDXCOZRRAJSF-UHFFFAOYSA-N
XLogP7.22
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 87495207
CID 87495207
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649
2-aminoethanol;2-undecylnaphthalene-1-sulfonic acid
CID 173456660
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972
copper bis(2-butylnaphthalene-1-sulfonate)
CID 22368607
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556

Frequently Asked Questions

What is the IUPAC name of 2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol?
The IUPAC name of 2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol (CID 159291127) is 2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol.
What is the SMILES notation for 2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol?
The canonical SMILES for 2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol is CC=CS.CCCCCCCCCCc1ccc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol?
The InChIKey is LADDXCOZRRAJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S.C3H6S/c1-2-3-4-5-6-7-8-9-13-18-16-15-17-12-10-11-14-19(17)20(18)24(21,22)23;1-2-3-4/h10-12,14-16H,2-9,13H2,1H3,(H,21,22,23);2-4H,1H3.
What are the key properties of 2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol?
2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol has a molecular weight of 422.66 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol is sourced from PubChem (CID 159291127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).