(1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol

C22H26OS2 — CID 171377896

IUPAC(1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol
SMILESCC(C)=CCCC(C)(O)/C(=C/Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H26OS2/c1-18(2)11-10-16-22(3,23)21(25-20-14-8-5-9-15-20)17-24-19-12-6-4-7-13-19/h4-9,11-15,17,23H,10,16H2,1-3H3/b21-17-
InChIKeyCMGJRTLPAJZJTJ-FXBPSFAMSA-N
MW370.58 g/mol
LogP6.91
Rot. Bonds8

About (1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol

(1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol (PubChem CID 171377896) has the molecular formula C22H26OS2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol.

Molecular Properties

Compound Name(1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol
PubChem CID171377896
Molecular FormulaC22H26OS2
Molecular Weight370.58 g/mol
Exact Mass370.14
IUPAC Name(1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol
SMILESCC(C)=CCCC(C)(O)/C(=C/Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H26OS2/c1-18(2)11-10-16-22(3,23)21(25-20-14-8-5-9-15-20)17-24-19-12-6-4-7-13-19/h4-9,11-15,17,23H,10,16H2,1-3H3/b21-17-
InChIKeyCMGJRTLPAJZJTJ-FXBPSFAMSA-N
XLogP6.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
(Z)-2-iodo-3-methyl-1-phenylsulfanylpent-1-en-3-ol
CID 11359552
S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
CID 10540304
(1E)-3,7-dimethyl-1-phenylocta-1,6-dien-3-ol
CID 102331982
[(E)-2-ethylsulfanyl-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10683046
(2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol
CID 11070884
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene
CID 125477364
(Z)-2-iodo-3,4,4-trimethyl-1-phenylsulfanylpent-1-en-3-ol
CID 134996642
[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene
CID 87471921
1,2-bis(ethenyl)benzene;3,7-dimethylocta-1,6-dien-3-ol
CID 160961058
[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene
CID 11364539

Frequently Asked Questions

What is the IUPAC name of (1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol?
The IUPAC name of (1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol (CID 171377896) is (1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol.
What is the SMILES notation for (1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol?
The canonical SMILES for (1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol is CC(C)=CCCC(C)(O)/C(=C/Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol?
The InChIKey is CMGJRTLPAJZJTJ-FXBPSFAMSA-N. The full InChI is InChI=1S/C22H26OS2/c1-18(2)11-10-16-22(3,23)21(25-20-14-8-5-9-15-20)17-24-19-12-6-4-7-13-19/h4-9,11-15,17,23H,10,16H2,1-3H3/b21-17-.
What are the key properties of (1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol?
(1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol has a molecular weight of 370.58 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3,7-dimethyl-1,2-bis(phenylsulfanyl)octa-1,6-dien-3-ol is sourced from PubChem (CID 171377896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).