(2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol

C18H18O2S2 — CID 122390350

IUPAC(2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol
SMILESOC/C(=C/C=C(/CO)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H18O2S2/c19-13-17(21-15-7-3-1-4-8-15)11-12-18(14-20)22-16-9-5-2-6-10-16/h1-12,19-20H,13-14H2/b17-11-,18-12-
InChIKeyRQNDDKFZEBJMPH-WHYMJUELSA-N
MW330.47 g/mol
LogP4.32
Rot. Bonds7

About (2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol

(2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol (PubChem CID 122390350) has the molecular formula C18H18O2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol.

Molecular Properties

Compound Name(2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol
PubChem CID122390350
Molecular FormulaC18H18O2S2
Molecular Weight330.47 g/mol
Exact Mass330.07
IUPAC Name(2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol
SMILESOC/C(=C/C=C(/CO)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H18O2S2/c19-13-17(21-15-7-3-1-4-8-15)11-12-18(14-20)22-16-9-5-2-6-10-16/h1-12,19-20H,13-14H2/b17-11-,18-12-
InChIKeyRQNDDKFZEBJMPH-WHYMJUELSA-N
XLogP4.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol
CID 5389617
5,5-Bis(phenylsulfanyl)pentan-1-ol
CID 10881270
(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 11162461
(Z)-2,3-bis(phenylsulfanyl)prop-2-en-1-ol
CID 11173397
(2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol
CID 44514249
(2E)-4-(Phenylsulfanyl)but-2-en-1-ol
CID 5882534
2,2'-[Sulfanediylbis(benzene-1,4-diylsulfanediyl)]diethanol
CID 11515600
2-(Phenylsulfanyl)prop-2-en-1-ol
CID 12923798
3-Phenylsulfanylprop-2-en-1-ol
CID 68116035
Bis(phenylsulfanyl) propan-2-ol
CID 87775610
2-[3-[3-(2-Hydroxyethylsulfanyl)phenyl]sulfanylphenyl]sulfanylethanol
CID 68524100

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol?
The IUPAC name of (2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol (CID 122390350) is (2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol.
What is the SMILES notation for (2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol?
The canonical SMILES for (2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol is OC/C(=C/C=C(/CO)Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol?
The InChIKey is RQNDDKFZEBJMPH-WHYMJUELSA-N. The full InChI is InChI=1S/C18H18O2S2/c19-13-17(21-15-7-3-1-4-8-15)11-12-18(14-20)22-16-9-5-2-6-10-16/h1-12,19-20H,13-14H2/b17-11-,18-12-.
What are the key properties of (2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol?
(2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol has a molecular weight of 330.47 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol is sourced from PubChem (CID 122390350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).