3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol

C16H22OS — CID 551454

IUPAC3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol
SMILESC=CC(C)(O)CC(C=C(C)C)Sc1ccccc1
InChIInChI=1S/C16H22OS/c1-5-16(4,17)12-15(11-13(2)3)18-14-9-7-6-8-10-14/h5-11,15,17H,1,12H2,2-4H3
InChIKeySREXZEBOGHIFIZ-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.44
Rot. Bonds6

About 3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol

3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol (PubChem CID 551454) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol.

Molecular Properties

Compound Name3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol
PubChem CID551454
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol
SMILESC=CC(C)(O)CC(C=C(C)C)Sc1ccccc1
InChIInChI=1S/C16H22OS/c1-5-16(4,17)12-15(11-13(2)3)18-14-9-7-6-8-10-14/h5-11,15,17H,1,12H2,2-4H3
InChIKeySREXZEBOGHIFIZ-UHFFFAOYSA-N
XLogP4.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Phenylthio)methyl]cyclohexanol
CID 329393
(2E)-2-Methyl-4-(phenylthio)-2-buten-1-ol
CID 11159875
2-Methyl-3-(phenylthio)-3,4-pentadien-2-ol
CID 373327
3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
4-Fluoro-2-methyl-3-phenylsulfanylbutan-2-ol
CID 13596561
2,7-Dimethyl-3-(phenylsulfanyl)-3-octen-5-yne-2,7-diol
CID 1727745
2-Buten-1-ol, 3-methyl-4-(phenylthio)-, (E)-
CID 5367886
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
(Z)-2-methyl-4-phenylsulfanylbut-2-en-1-ol
CID 10130341
(E)-2-methyl-4-phenylsulfanylbut-3-en-2-ol
CID 10943381
1-[(E)-2-phenylsulfanylethenyl]cyclohexan-1-ol
CID 11020834
2-Methyl-3-phenylsulfanylheptan-2-ol
CID 11160765

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol?
The IUPAC name of 3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol (CID 551454) is 3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol.
What is the SMILES notation for 3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol?
The canonical SMILES for 3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol is C=CC(C)(O)CC(C=C(C)C)Sc1ccccc1.
What is the InChIKey of 3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol?
The InChIKey is SREXZEBOGHIFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-5-16(4,17)12-15(11-13(2)3)18-14-9-7-6-8-10-14/h5-11,15,17H,1,12H2,2-4H3.
What are the key properties of 3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol?
3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol has a molecular weight of 262.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-phenylsulfanylocta-1,6-dien-3-ol is sourced from PubChem (CID 551454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).