(E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol

C26H22O2S — CID 100944101

IUPAC(E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol
SMILESCc1ccc(S(=O)/C(=C/c2ccccc2)[C@@H](O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H22O2S/c1-19-11-15-24(16-12-19)29(28)25(17-20-7-3-2-4-8-20)26(27)23-14-13-21-9-5-6-10-22(21)18-23/h2-18,26-27H,1H3/b25-17+/t26-,29?/m0/s1
InChIKeyTYJVWROUZOJLNQ-LTQZKJPLSA-N
MW398.53 g/mol
LogP6.03
Rot. Bonds5

About (E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol

(E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol (PubChem CID 100944101) has the molecular formula C26H22O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is (E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol
PubChem CID100944101
Molecular FormulaC26H22O2S
Molecular Weight398.53 g/mol
Exact Mass398.13
IUPAC Name(E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol
SMILESCc1ccc(S(=O)/C(=C/c2ccccc2)[C@@H](O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H22O2S/c1-19-11-15-24(16-12-19)29(28)25(17-20-7-3-2-4-8-20)26(27)23-14-13-21-9-5-6-10-22(21)18-23/h2-18,26-27H,1H3/b25-17+/t26-,29?/m0/s1
InChIKeyTYJVWROUZOJLNQ-LTQZKJPLSA-N
XLogP6.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
(3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal
CID 11256752
1-methyl-4-[(R)-[(Z,2S)-2-phenylhex-3-en-3-yl]sulfinyl]benzene
CID 10780444
1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
CID 14815272
(2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal
CID 102034953
2-[bromo-(4-methylphenyl)methyl]naphthalene
CID 63437307
1-[(R)-[(E)-1-fluoro-2-(4-phenylphenyl)ethenyl]sulfinyl]-4-methylbenzene
CID 11914677
1-hydroxy-3-methyl-1-naphthalen-2-ylbutan-2-one
CID 23568525
(2R)-2-hydroxy-2-naphthalen-2-ylacetamide
CID 11356121
(1S)-2-(4-methylphenyl)sulfanyl-1-naphthalen-2-ylethanol
CID 102244244
2-[1-(4-methylphenyl)-2-phenylethyl]naphthalene
CID 19077007
4-methylbenzoic acid;naphthalene-2-carbaldehyde
CID 88811859

Frequently Asked Questions

What is the IUPAC name of (E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol?
The IUPAC name of (E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol (CID 100944101) is (E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol.
What is the SMILES notation for (E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol?
The canonical SMILES for (E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol is Cc1ccc(S(=O)/C(=C/c2ccccc2)[C@@H](O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of (E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol?
The InChIKey is TYJVWROUZOJLNQ-LTQZKJPLSA-N. The full InChI is InChI=1S/C26H22O2S/c1-19-11-15-24(16-12-19)29(28)25(17-20-7-3-2-4-8-20)26(27)23-14-13-21-9-5-6-10-22(21)18-23/h2-18,26-27H,1H3/b25-17+/t26-,29?/m0/s1.
What are the key properties of (E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol?
(E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol has a molecular weight of 398.53 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 100944101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).