(3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol

C22H26O2S2 — CID 122390349

IUPAC(3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol
SMILESCC(C)(O)/C(=C/C=C(\Sc1ccccc1)C(C)(C)O)Sc1ccccc1
InChIInChI=1S/C22H26O2S2/c1-21(2,23)19(25-17-11-7-5-8-12-17)15-16-20(22(3,4)24)26-18-13-9-6-10-14-18/h5-16,23-24H,1-4H3/b19-15-,20-16-
InChIKeyHSYRRMSVDDNGPX-IKBKFCNISA-N
MW386.58 g/mol
LogP5.88
Rot. Bonds7

About (3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol

(3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol (PubChem CID 122390349) has the molecular formula C22H26O2S2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol.

Molecular Properties

Compound Name(3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol
PubChem CID122390349
Molecular FormulaC22H26O2S2
Molecular Weight386.58 g/mol
Exact Mass386.14
IUPAC Name(3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol
SMILESCC(C)(O)/C(=C/C=C(\Sc1ccccc1)C(C)(C)O)Sc1ccccc1
InChIInChI=1S/C22H26O2S2/c1-21(2,23)19(25-17-11-7-5-8-12-17)15-16-20(22(3,4)24)26-18-13-9-6-10-14-18/h5-16,23-24H,1-4H3/b19-15-,20-16-
InChIKeyHSYRRMSVDDNGPX-IKBKFCNISA-N
XLogP5.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-3-(phenylthio)-3,4-pentadien-2-ol
CID 373327
2,7-Dimethyl-3-(phenylsulfanyl)-3-octen-5-yne-2,7-diol
CID 1727745
(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol
CID 6010473
(E)-2-methyl-4-phenylsulfanylbut-3-en-2-ol
CID 10943381
(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 11162461
(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol
CID 10626188
1-Fluoro-2-methyl-4-[methyl(diphenyl)-lambda4-sulfanyl]but-3-yn-2-ol
CID 129107045
2-Methyl-1-phenylsulfanylbut-3-en-2-ol
CID 12697567
2,3-Dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol
CID 59467555
(Z)-2-methyl-4-phenylselanyl-3-phenylsulfanylbut-3-en-2-ol
CID 132507899
1-[Bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol
CID 10664072
3,6-Dimethyl-6-phenylsulfanylhept-1-en-3-ol
CID 12159590

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol?
The IUPAC name of (3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol (CID 122390349) is (3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol.
What is the SMILES notation for (3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol?
The canonical SMILES for (3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol is CC(C)(O)/C(=C/C=C(\Sc1ccccc1)C(C)(C)O)Sc1ccccc1.
What is the InChIKey of (3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol?
The InChIKey is HSYRRMSVDDNGPX-IKBKFCNISA-N. The full InChI is InChI=1S/C22H26O2S2/c1-21(2,23)19(25-17-11-7-5-8-12-17)15-16-20(22(3,4)24)26-18-13-9-6-10-14-18/h5-16,23-24H,1-4H3/b19-15-,20-16-.
What are the key properties of (3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol?
(3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol has a molecular weight of 386.58 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol is sourced from PubChem (CID 122390349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).