2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol

C18H22O5S — CID 91900127

IUPAC2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol
SMILESCCCC/C=C/S(=O)c1cc(O)c2c(OC)ccc(OC)c2c1O
InChIInChI=1S/C18H22O5S/c1-4-5-6-7-10-24(21)15-11-12(19)16-13(22-2)8-9-14(23-3)17(16)18(15)20/h7-11,19-20H,4-6H2,1-3H3/b10-7+
InChIKeyFUMUNQLQWYELGF-JXMROGBWSA-N
MW350.44 g/mol
LogP4.08
Rot. Bonds7

About 2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol

2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol (PubChem CID 91900127) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol
PubChem CID91900127
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol
SMILESCCCC/C=C/S(=O)c1cc(O)c2c(OC)ccc(OC)c2c1O
InChIInChI=1S/C18H22O5S/c1-4-5-6-7-10-24(21)15-11-12(19)16-13(22-2)8-9-14(23-3)17(16)18(15)20/h7-11,19-20H,4-6H2,1-3H3/b10-7+
InChIKeyFUMUNQLQWYELGF-JXMROGBWSA-N
XLogP4.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Tosylnaphthalene-1,4-diol
CID 594215
2-(Methylsulfonyl)naphthalene-1,4-diol
CID 44562639
2-(4-Propylphenylsulfonyl)naphthalene-1,4-diol
CID 44562692
2-(Benzenesulfinyl)-3-(4-methoxyphenyl)sulfanyl-naphthalene-1,4-diol
CID 15959329
Dichocetide B
CID 139590661
1,4-Dimethoxy-2-(4-methylphenyl)sulfanylnaphthalene
CID 10403136
2-Ethylsulfanylnaphthalene-1,4-diol
CID 102327585
1,4-Dimethoxy-2-methylsulinylnaphthalene
CID 162815295
(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol
CID 101253463
(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol
CID 101253464
(S)-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]-phenylmethanol
CID 101253465
(1R)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol
CID 101253466

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol?
The IUPAC name of 2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol (CID 91900127) is 2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol.
What is the SMILES notation for 2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol?
The canonical SMILES for 2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol is CCCC/C=C/S(=O)c1cc(O)c2c(OC)ccc(OC)c2c1O.
What is the InChIKey of 2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol?
The InChIKey is FUMUNQLQWYELGF-JXMROGBWSA-N. The full InChI is InChI=1S/C18H22O5S/c1-4-5-6-7-10-24(21)15-11-12(19)16-13(22-2)8-9-14(23-3)17(16)18(15)20/h7-11,19-20H,4-6H2,1-3H3/b10-7+.
What are the key properties of 2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol?
2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol has a molecular weight of 350.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol is sourced from PubChem (CID 91900127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).