(1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol

C23H28O2S2 — CID 10668721

IUPAC(1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol
SMILESCCO/C=C(Sc1ccccc1)/C(O)=C(/CC(C)(C)C)Sc1ccccc1
InChIInChI=1S/C23H28O2S2/c1-5-25-17-21(27-19-14-10-7-11-15-19)22(24)20(16-23(2,3)4)26-18-12-8-6-9-13-18/h6-15,17,24H,5,16H2,1-4H3/b21-17-,22-20+
InChIKeyKDHXTJHOIKYSBZ-OWDLCSHVSA-N
MW400.61 g/mol
LogP7.65
Rot. Bonds8

About (1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol

(1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol (PubChem CID 10668721) has the molecular formula C23H28O2S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol.

Molecular Properties

Compound Name(1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol
PubChem CID10668721
Molecular FormulaC23H28O2S2
Molecular Weight400.61 g/mol
Exact Mass400.15
IUPAC Name(1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol
SMILESCCO/C=C(Sc1ccccc1)/C(O)=C(/CC(C)(C)C)Sc1ccccc1
InChIInChI=1S/C23H28O2S2/c1-5-25-17-21(27-19-14-10-7-11-15-19)22(24)20(16-23(2,3)4)26-18-12-8-6-9-13-18/h6-15,17,24H,5,16H2,1-4H3/b21-17-,22-20+
InChIKeyKDHXTJHOIKYSBZ-OWDLCSHVSA-N
XLogP7.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(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
(E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol
CID 10854172
(4-Ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene
CID 72751749
(3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol
CID 122390349
(2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol
CID 122390350
(Z)-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 134900364
(Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol
CID 11278527
[(3Z,5Z)-5-hydroxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium
CID 58520281
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene
CID 67924780
Ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol
CID 143258687
(Z)-1-ethoxy-5-phenyl-2-phenylsulfanylpent-1-en-4-yn-3-ol
CID 10519024

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol?
The IUPAC name of (1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol (CID 10668721) is (1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol.
What is the SMILES notation for (1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol?
The canonical SMILES for (1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol is CCO/C=C(Sc1ccccc1)/C(O)=C(/CC(C)(C)C)Sc1ccccc1.
What is the InChIKey of (1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol?
The InChIKey is KDHXTJHOIKYSBZ-OWDLCSHVSA-N. The full InChI is InChI=1S/C23H28O2S2/c1-5-25-17-21(27-19-14-10-7-11-15-19)22(24)20(16-23(2,3)4)26-18-12-8-6-9-13-18/h6-15,17,24H,5,16H2,1-4H3/b21-17-,22-20+.
What are the key properties of (1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol?
(1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol has a molecular weight of 400.61 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol is sourced from PubChem (CID 10668721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).